Entering Link 1 = C:\G09W\l1.exe PID= 3672. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\TS_anti\anti_TS_opt_win.chk ------------------------ # opt=qst2 freq hf/3-21g ------------------------ 1/5=1,18=20,27=202,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- anti_TS_opt_win --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.72827 2.77075 0.95819 C -1.01684 1.63273 0.32581 C -0.39572 0.2944 0.61849 C 0.7258 -0.07478 -0.38283 C 0.94473 0.98703 -1.42552 C 1.91621 1.90026 -1.40285 H -1.20728 3.71042 0.69587 H -1.75086 1.64803 -0.48237 H 0.22908 0.99629 -2.2501 H 2.6517 1.93203 -0.60104 H 2.01881 2.64847 -2.18444 H -0.00239 2.80569 1.76858 H -1.1652 -0.49016 0.57668 H 0.00577 0.28738 1.6404 H 1.66109 -0.25751 0.1625 H 0.45371 -1.02307 -0.86872 --------------------- optimise_TS_anti_fail --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.62847 -0.24999 -0.45342 C -1.40954 0.81182 -1.49611 C -0.43806 1.72504 -1.47345 C -3.08254 2.59553 0.8876 C -3.37111 1.45751 0.25522 C -2.75 0.11918 0.5479 H -1.90056 -1.19829 -0.93932 H -2.12519 0.82107 -2.32069 H -4.10513 1.47282 -0.55296 H -2.3485 0.11216 1.5698 H -3.51947 -0.66538 0.50608 H -0.69318 -0.43273 0.0919 H -0.33546 2.47326 -2.25503 H 0.29742 1.75682 -0.67163 H -2.35666 2.63047 1.69798 H -3.56155 3.5352 0.62528 Iteration 1 RMS(Cart)= 0.11268997 RMS(Int)= 0.92051882 Iteration 2 RMS(Cart)= 0.05724709 RMS(Int)= 0.91397528 Iteration 3 RMS(Cart)= 0.05463334 RMS(Int)= 0.90979933 Iteration 4 RMS(Cart)= 0.05135996 RMS(Int)= 0.90813867 Iteration 5 RMS(Cart)= 0.04548759 RMS(Int)= 0.90893486 Iteration 6 RMS(Cart)= 0.04076520 RMS(Int)= 0.91110488 Iteration 7 RMS(Cart)= 0.03771886 RMS(Int)= 0.91311565 Iteration 8 RMS(Cart)= 0.03376217 RMS(Int)= 0.91537604 Iteration 9 RMS(Cart)= 0.00295697 RMS(Int)= 0.91660947 Iteration 10 RMS(Cart)= 0.00120097 RMS(Int)= 0.91709575 Iteration 11 RMS(Cart)= 0.00061970 RMS(Int)= 0.91729165 Iteration 12 RMS(Cart)= 0.00035581 RMS(Int)= 0.91737618 Iteration 13 RMS(Cart)= 0.00021573 RMS(Int)= 0.91741586 Iteration 14 RMS(Cart)= 0.00013379 RMS(Int)= 0.91743612 Iteration 15 RMS(Cart)= 0.00008370 RMS(Int)= 0.91744724 Iteration 16 RMS(Cart)= 0.00005255 RMS(Int)= 0.91745366 Iteration 17 RMS(Cart)= 0.00003304 RMS(Int)= 0.91745751 Iteration 18 RMS(Cart)= 0.00002079 RMS(Int)= 0.91745986 Iteration 19 RMS(Cart)= 0.00001308 RMS(Int)= 0.91746132 Iteration 20 RMS(Cart)= 0.00000824 RMS(Int)= 0.91746223 Iteration 21 RMS(Cart)= 0.00000519 RMS(Int)= 0.91746280 Iteration 22 RMS(Cart)= 0.00000326 RMS(Int)= 0.91746315 Iteration 23 RMS(Cart)= 0.00000206 RMS(Int)= 0.91746338 Iteration 24 RMS(Cart)= 0.00000129 RMS(Int)= 0.91746352 Iteration 25 RMS(Cart)= 0.00000081 RMS(Int)= 0.91746361 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.91746366 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.91746370 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.91746372 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.91746374 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.91746374 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91746375 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91746375 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91746376 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91746376 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6814 0.1613 0.1614 1.0011 2 6.8983 4.9467 -1.9864 -1.9516 0.9825 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.6806 -0.1613 -0.1619 1.0039 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.8771 1.9864 1.9516 0.9825 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.6806 -0.1613 -0.1619 1.0039 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6814 0.1613 0.1614 1.0011 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.2095 1.5760 0.3785 0.3665 0.9683 18 2.1270 2.0768 -0.1055 -0.0502 0.4757 19 2.1232 2.1228 -0.1039 -0.0005 0.0045 20 1.9491 1.8262 -0.0304 -0.1229 4.0399 21 1.5769 1.6428 0.1680 0.0659 0.3921 22 2.0329 2.0224 -0.0857 -0.0105 0.1229 23 2.1867 2.1865 0.0000 -0.0001 24 2.0766 2.0480 -0.0284 -0.0286 1.0068 25 2.0198 2.0486 0.0284 0.0288 1.0146 26 1.9665 1.5890 -0.3785 -0.3775 0.9974 27 1.9160 2.0343 0.1055 0.1182 1.1207 28 1.9154 2.0815 0.1039 0.1661 1.5985 29 1.8883 2.0008 0.0304 0.1126 3.7014 30 1.9130 1.8235 -0.1680 -0.0895 0.5324 31 1.8616 1.9039 0.0857 0.0424 0.4947 32 1.9665 1.5890 -0.3785 -0.3775 0.9974 33 1.9130 1.8235 -0.1680 -0.0895 0.5324 34 1.8883 2.0008 0.0304 0.1126 3.7014 35 1.9154 2.0815 0.1039 0.1661 1.5985 36 1.9160 2.0343 0.1055 0.1182 1.1207 37 1.8616 1.9039 0.0857 0.0424 0.4947 38 2.1867 2.1865 0.0000 -0.0001 39 2.0198 2.0486 0.0284 0.0288 1.0146 40 2.0766 2.0480 -0.0284 -0.0286 1.0068 41 1.2095 1.5760 0.3785 0.3665 0.9683 42 1.5769 1.6428 0.1680 0.0659 0.3921 43 1.9491 1.8262 -0.0304 -0.1229 4.0399 44 2.1232 2.1228 -0.1039 -0.0005 0.0045 45 2.1270 2.0768 -0.1055 -0.0502 0.4757 46 2.0329 2.0224 -0.0857 -0.0105 0.1229 47 1.3311 1.5448 0.2071 0.2137 1.0317 48 -1.7962 -1.5987 0.2069 0.1974 0.9542 49 3.1340 -2.8715 -2.7831 -6.0055 2.1579 50 0.0067 0.2681 0.3583 0.2614 0.7296 51 -0.0125 -0.1138 -0.1895 -0.1014 0.5348 52 -3.1397 3.0259 2.9519 6.1656 2.0887 53 0.0000 0.0000 0.0000 0.0000 54 -2.1636 -2.1248 0.0127 0.0388 3.0488 55 2.0456 2.0971 0.0380 0.0515 1.3563 56 -2.0456 -2.0971 -0.0380 -0.0515 1.3563 57 2.0740 2.0613 -0.0252 -0.0127 0.5033 58 0.0000 0.0000 0.0000 0.0000 59 2.1636 2.1248 -0.0127 -0.0388 3.0488 60 0.0000 0.0000 0.0000 0.0000 61 -2.0740 -2.0613 0.0252 0.0127 0.5033 62 -1.7453 -1.5515 0.2071 0.1938 0.9359 63 2.4321 2.6656 -2.7831 0.2335 -0.0839 64 0.3915 0.3207 -0.1895 -0.0708 0.3734 65 1.3824 1.5920 0.2069 0.2097 1.0133 66 -0.7233 -0.4740 0.3583 0.2493 0.6957 67 -2.7640 -2.8190 2.9519 -0.0549 -0.0186 68 0.0000 0.0000 0.0000 0.0000 69 2.1381 2.1055 0.0127 -0.0326 -2.5647 70 -2.1216 -2.0947 0.0380 0.0268 0.7068 71 2.1216 2.0947 -0.0380 -0.0268 0.7068 72 -2.0235 -2.0829 -0.0252 -0.0594 2.3555 73 0.0000 0.0000 0.0000 0.0000 74 -2.1381 -2.1055 -0.0127 0.0326 -2.5647 75 0.0000 0.0000 0.0000 0.0000 76 2.0235 2.0829 0.0252 0.0594 2.3555 77 1.7453 1.5515 -0.2071 -0.1938 0.9359 78 -1.3824 -1.5920 -0.2069 -0.2097 1.0133 79 -0.3915 -0.3207 0.1895 0.0708 0.3734 80 2.7640 2.8190 -2.9519 0.0549 -0.0186 81 -2.4321 -2.6656 2.7831 -0.2335 -0.0839 82 0.7233 0.4740 -0.3583 -0.2493 0.6957 83 -1.3311 -1.5448 -0.2071 -0.2137 1.0317 84 0.0125 0.1138 0.1895 0.1014 0.5348 85 -3.1340 2.8715 2.7831 6.0055 2.1579 86 1.7962 1.5987 -0.2069 -0.1974 0.9542 87 3.1397 -3.0259 -2.9519 -6.1656 2.0887 88 -0.0067 -0.2681 -0.3583 -0.2614 0.7296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.6177 3.6504 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4185 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.5809 1.5481 3.6504 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4185 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 90.2998 69.3011 112.672 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.9947 121.8701 109.7814 estimate D2E/DX2 ! ! A3 A(2,1,12) 121.6249 121.6516 109.7419 estimate D2E/DX2 ! ! A4 A(6,1,7) 104.635 111.6752 108.1899 estimate D2E/DX2 ! ! A5 A(6,1,12) 94.1239 90.3488 109.6058 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.8746 116.4778 106.6601 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.2787 125.2867 125.2867 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.3432 118.9815 115.7271 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.3781 115.7271 118.9815 estimate D2E/DX2 ! ! A10 A(2,3,4) 91.0439 112.672 69.3011 estimate D2E/DX2 ! ! A11 A(2,3,13) 116.5552 109.7814 121.8701 estimate D2E/DX2 ! ! A12 A(2,3,14) 119.2607 109.7419 121.6516 estimate D2E/DX2 ! ! A13 A(4,3,13) 114.6401 108.1899 111.6752 estimate D2E/DX2 ! ! A14 A(4,3,14) 104.4801 109.6058 90.3488 estimate D2E/DX2 ! ! A15 A(13,3,14) 109.0883 106.6601 116.4778 estimate D2E/DX2 ! ! A16 A(3,4,5) 91.0439 112.672 69.3011 estimate D2E/DX2 ! ! A17 A(3,4,15) 104.4801 109.6058 90.3488 estimate D2E/DX2 ! ! A18 A(3,4,16) 114.6401 108.1899 111.6752 estimate D2E/DX2 ! ! A19 A(5,4,15) 119.2607 109.7419 121.6516 estimate D2E/DX2 ! ! A20 A(5,4,16) 116.5552 109.7814 121.8701 estimate D2E/DX2 ! ! A21 A(15,4,16) 109.0883 106.6601 116.4778 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.2787 125.2867 125.2867 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.3781 115.7271 118.9815 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.3432 118.9815 115.7271 estimate D2E/DX2 ! ! A25 A(1,6,5) 90.2998 69.3011 112.672 estimate D2E/DX2 ! ! A26 A(1,6,10) 94.1239 90.3488 109.6058 estimate D2E/DX2 ! ! A27 A(1,6,11) 104.635 111.6752 108.1899 estimate D2E/DX2 ! ! A28 A(5,6,10) 121.6249 121.6516 109.7419 estimate D2E/DX2 ! ! A29 A(5,6,11) 118.9947 121.8701 109.7814 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.8746 116.4778 106.6601 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 88.5091 76.2668 100.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -91.6009 -102.913 -79.2035 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -164.5271 179.564 -139.3518 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 15.3629 0.3843 41.4447 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -6.521 -0.714 -22.4302 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 173.369 -179.8938 158.3663 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -121.7425 -123.964 -122.5067 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.156 117.2067 121.5559 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.156 -117.2067 -121.5559 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 118.1015 118.8293 115.9374 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 121.7425 123.964 122.5067 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -118.1015 -118.8293 -115.9374 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -88.894 -100.0 -76.2668 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 152.7289 139.3518 -179.564 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 18.3757 22.4302 0.714 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 91.216 79.2035 102.913 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -27.161 -41.4447 -0.3843 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -161.5143 -158.3663 179.8938 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 120.6379 122.5067 123.964 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -120.0188 -121.5559 -117.2067 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 120.0188 121.5559 117.2067 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -119.3433 -115.9374 -118.8293 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -120.6379 -122.5067 -123.964 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 119.3433 115.9374 118.8293 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 88.894 100.0 76.2668 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -91.216 -79.2035 -102.913 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -18.3757 -22.4302 -0.714 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 161.5143 158.3663 -179.8938 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -152.7289 -139.3518 179.564 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 27.161 41.4447 0.3843 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -88.5091 -76.2668 -100.0 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 6.521 0.714 22.4302 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 164.5271 -179.564 139.3518 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 91.6009 102.913 79.2035 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -173.369 179.8938 -158.3663 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -15.3629 -0.3843 -41.4447 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318894 2.756641 0.623569 2 6 0 -1.002977 1.553000 0.312612 3 6 0 -0.801566 0.305970 0.958013 4 6 0 1.068096 -0.309472 -0.711256 5 6 0 0.904127 0.925232 -1.390087 6 6 0 1.577454 2.132415 -1.069526 7 1 0 -0.718849 3.704364 0.253264 8 1 0 -1.745573 1.590392 -0.486966 9 1 0 0.204592 0.948451 -2.228110 10 1 0 2.369112 2.164635 -0.316262 11 1 0 1.577717 2.948397 -1.797154 12 1 0 0.358857 2.826357 1.478532 13 1 0 -1.650421 -0.382978 0.965991 14 1 0 -0.313348 0.283095 1.935913 15 1 0 1.952370 -0.462718 -0.086964 16 1 0 0.879645 -1.215808 -1.292900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418949 0.000000 3 C 2.520042 1.418517 0.000000 4 C 3.620297 2.967566 2.580864 0.000000 5 C 2.984066 2.632551 2.967566 1.418517 0.000000 6 C 2.617703 2.984066 3.620297 2.520042 1.418949 7 H 1.093283 2.170857 3.471685 4.498261 3.613617 8 H 2.151474 1.091866 2.151477 3.402428 2.877321 9 H 3.416968 2.877321 3.402428 2.151477 1.091866 10 H 2.908459 3.484331 3.889937 2.823095 2.198954 11 H 3.081202 3.613617 4.498261 3.471685 2.170857 12 H 1.093237 2.198954 2.823095 3.889937 3.484331 13 H 3.427452 2.143385 1.093283 3.195135 3.713251 14 H 2.800126 2.173327 1.093237 3.044178 3.599564 15 H 4.003470 3.599564 3.044178 1.093237 2.173327 16 H 4.570526 3.713251 3.195135 1.093283 2.143385 6 7 8 9 10 6 C 0.000000 7 H 3.081202 0.000000 8 H 3.416968 2.463936 0.000000 9 H 2.151474 3.821652 2.691990 0.000000 10 H 1.093237 3.497232 4.158067 3.133595 0.000000 11 H 1.093283 3.170160 3.821652 2.463936 1.853005 12 H 2.908459 1.853005 3.133595 4.158067 2.774939 13 H 4.570526 4.252314 2.452413 3.926328 4.928605 14 H 4.003470 3.834165 3.103327 4.248535 3.975937 15 H 2.800126 4.961425 4.248535 3.103327 2.670063 16 H 3.427452 5.399435 3.926328 2.452413 3.820959 11 12 13 14 15 11 H 0.000000 12 H 3.497232 0.000000 13 H 5.399435 3.820959 0.000000 14 H 4.961425 2.670063 1.781058 0.000000 15 H 3.834165 3.975937 3.754354 3.127578 0.000000 16 H 4.252314 4.928605 3.492481 3.754354 1.781058 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399098 1.208409 1.308851 2 6 0 -0.399098 -0.210521 1.316275 3 6 0 0.758521 -1.029937 1.290432 4 6 0 0.758521 -1.029937 -1.290432 5 6 0 -0.399098 -0.210521 -1.316275 6 6 0 -0.399098 1.208409 -1.308851 7 1 0 -1.313746 1.739808 1.585080 8 1 0 -1.368593 -0.711888 1.345995 9 1 0 -1.368593 -0.711888 -1.345995 10 1 0 0.528208 1.782074 -1.387470 11 1 0 -1.313746 1.739808 -1.585080 12 1 0 0.528208 1.782074 1.387470 13 1 0 0.667181 -2.019465 1.746241 14 1 0 1.724995 -0.598230 1.563789 15 1 0 1.724995 -0.598230 -1.563789 16 1 0 0.667181 -2.019465 -1.746241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2046618 3.0634175 2.0387310 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3323002147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.540325018 A.U. after 12 cycles Convg = 0.7483D-08 -V/T = 2.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.18206 -11.18121 -11.18096 -11.18027 -11.17377 Alpha occ. eigenvalues -- -11.17265 -1.06042 -1.02998 -0.91292 -0.88616 Alpha occ. eigenvalues -- -0.75691 -0.73405 -0.63899 -0.62094 -0.59103 Alpha occ. eigenvalues -- -0.57452 -0.52439 -0.50891 -0.49857 -0.48239 Alpha occ. eigenvalues -- -0.46313 -0.30365 -0.25892 Alpha virt. eigenvalues -- 0.08238 0.15260 0.26979 0.28576 0.29546 Alpha virt. eigenvalues -- 0.31501 0.32114 0.34715 0.35452 0.36349 Alpha virt. eigenvalues -- 0.36537 0.38959 0.41300 0.50055 0.55433 Alpha virt. eigenvalues -- 0.55956 0.60649 0.82403 0.87408 0.96661 Alpha virt. eigenvalues -- 0.97159 1.00280 1.00583 1.01574 1.02800 Alpha virt. eigenvalues -- 1.04226 1.07871 1.11450 1.12920 1.17837 Alpha virt. eigenvalues -- 1.21786 1.24749 1.26067 1.28637 1.30352 Alpha virt. eigenvalues -- 1.33894 1.34343 1.34952 1.35191 1.38088 Alpha virt. eigenvalues -- 1.41758 1.43154 1.47509 1.58515 1.64341 Alpha virt. eigenvalues -- 1.76844 1.84198 1.95216 1.99209 2.28956 Alpha virt. eigenvalues -- 2.59948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245256 0.461651 -0.079154 -0.004946 -0.015922 0.054411 2 C 0.461651 5.293928 0.419347 -0.019217 -0.095389 -0.015922 3 C -0.079154 0.419347 5.238146 0.099469 -0.019217 -0.004946 4 C -0.004946 -0.019217 0.099469 5.238146 0.419347 -0.079154 5 C -0.015922 -0.095389 -0.019217 0.419347 5.293928 0.461651 6 C 0.054411 -0.015922 -0.004946 -0.079154 0.461651 5.245256 7 H 0.385982 -0.046067 0.002058 -0.000006 0.000155 -0.000193 8 H -0.040471 0.399255 -0.039852 0.000426 -0.000119 0.000071 9 H 0.000071 -0.000119 0.000426 -0.039852 0.399255 -0.040471 10 H -0.002349 0.000087 0.000080 0.000459 -0.045652 0.388806 11 H -0.000193 0.000155 -0.000006 0.002058 -0.046067 0.385982 12 H 0.388806 -0.045652 0.000459 0.000080 0.000087 -0.002349 13 H 0.002595 -0.049055 0.384242 -0.000980 0.000100 0.000009 14 H -0.000768 -0.049951 0.387358 -0.001540 0.000132 0.000049 15 H 0.000049 0.000132 -0.001540 0.387358 -0.049951 -0.000768 16 H 0.000009 0.000100 -0.000980 0.384242 -0.049055 0.002595 7 8 9 10 11 12 1 C 0.385982 -0.040471 0.000071 -0.002349 -0.000193 0.388806 2 C -0.046067 0.399255 -0.000119 0.000087 0.000155 -0.045652 3 C 0.002058 -0.039852 0.000426 0.000080 -0.000006 0.000459 4 C -0.000006 0.000426 -0.039852 0.000459 0.002058 0.000080 5 C 0.000155 -0.000119 0.399255 -0.045652 -0.046067 0.000087 6 C -0.000193 0.000071 -0.040471 0.388806 0.385982 -0.002349 7 H 0.474177 -0.001233 -0.000006 -0.000032 0.000053 -0.023664 8 H -0.001233 0.463723 0.000578 0.000011 -0.000006 0.001738 9 H -0.000006 0.000578 0.463723 0.001738 -0.001233 0.000011 10 H -0.000032 0.000011 0.001738 0.470004 -0.023664 0.000314 11 H 0.000053 -0.000006 -0.001233 -0.023664 0.474177 -0.000032 12 H -0.023664 0.001738 0.000011 0.000314 -0.000032 0.470004 13 H -0.000057 -0.002596 -0.000003 0.000000 0.000000 -0.000015 14 H 0.000015 0.002154 0.000007 0.000008 0.000000 0.001406 15 H 0.000000 0.000007 0.002154 0.001406 0.000015 0.000008 16 H 0.000000 -0.000003 -0.002596 -0.000015 -0.000057 0.000000 13 14 15 16 1 C 0.002595 -0.000768 0.000049 0.000009 2 C -0.049055 -0.049951 0.000132 0.000100 3 C 0.384242 0.387358 -0.001540 -0.000980 4 C -0.000980 -0.001540 0.387358 0.384242 5 C 0.000100 0.000132 -0.049951 -0.049055 6 C 0.000009 0.000049 -0.000768 0.002595 7 H -0.000057 0.000015 0.000000 0.000000 8 H -0.002596 0.002154 0.000007 -0.000003 9 H -0.000003 0.000007 0.002154 -0.002596 10 H 0.000000 0.000008 0.001406 -0.000015 11 H 0.000000 0.000000 0.000015 -0.000057 12 H -0.000015 0.001406 0.000008 0.000000 13 H 0.498596 -0.033886 -0.000011 0.000013 14 H -0.033886 0.495713 0.000094 -0.000011 15 H -0.000011 0.000094 0.495713 -0.033886 16 H 0.000013 -0.000011 -0.033886 0.498596 Mulliken atomic charges: 1 1 C -0.395028 2 C -0.253283 3 C -0.385892 4 C -0.385892 5 C -0.253283 6 C -0.395028 7 H 0.208819 8 H 0.216318 9 H 0.216318 10 H 0.208799 11 H 0.208819 12 H 0.208799 13 H 0.201049 14 H 0.199219 15 H 0.199219 16 H 0.201049 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022589 2 C -0.036965 3 C 0.014376 4 C 0.014376 5 C -0.036965 6 C 0.022589 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 668.0208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2273 Y= 0.3251 Z= 0.0000 Tot= 0.3967 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4540 YY= -36.9143 ZZ= -41.1710 XY= 0.5642 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7258 YY= 1.2655 ZZ= -2.9912 XY= 0.5642 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3931 YYY= 1.9148 ZZZ= 0.0000 XYY= -1.0013 XXY= 1.7956 XXZ= 0.0000 XZZ= 2.0390 YZZ= -2.0914 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -148.0359 YYYY= -290.0725 ZZZZ= -518.8370 XXXY= 50.4998 XXXZ= 0.0000 YYYX= 50.2677 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.5441 XXZZ= -94.4524 YYZZ= -113.3851 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.6624 N-N= 2.163323002147D+02 E-N=-9.702192074117D+02 KE= 2.303075977813D+02 Symmetry A' KE= 1.152573710294D+02 Symmetry A" KE= 1.150502267518D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019694322 -0.038007440 -0.012345782 2 6 0.002160010 0.029066809 0.044423120 3 6 -0.006836300 0.022183725 -0.003054676 4 6 0.005141057 0.018241101 -0.013748290 5 6 0.051564665 0.012804123 0.000313700 6 6 -0.023724020 -0.036680971 -0.008747990 7 1 0.011243524 -0.013209313 -0.002049610 8 1 0.009903179 -0.000295076 0.008036618 9 1 0.006937981 0.000680988 0.010684003 10 1 -0.012966245 -0.003024560 -0.008263086 11 1 -0.007042260 -0.007190124 0.014276287 12 1 -0.008145205 -0.004611517 -0.012567402 13 1 0.016269172 -0.001661175 -0.016363455 14 1 0.007689224 0.002389932 -0.017318765 15 1 -0.015785214 0.010117087 0.003639662 16 1 -0.016715248 0.009196411 0.013085665 ------------------------------------------------------------------- Cartesian Forces: Max 0.051564665 RMS 0.017040854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061275380 RMS 0.012831184 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00609 0.01723 0.01841 0.01841 0.03095 Eigenvalues --- 0.03286 0.03401 0.04734 0.05054 0.05151 Eigenvalues --- 0.05615 0.06040 0.06090 0.06191 0.06847 Eigenvalues --- 0.06923 0.07460 0.07874 0.07929 0.08174 Eigenvalues --- 0.08450 0.09804 0.11016 0.12992 0.15996 Eigenvalues --- 0.16000 0.17881 0.21999 0.34434 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38944 0.40675 Eigenvalues --- 0.42265 0.426541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D11 D15 D26 1 0.22431 0.22255 0.21869 0.21869 0.21855 D30 D12 D27 D23 D28 1 0.21855 0.21484 0.21279 0.21003 0.21003 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05026 -0.05026 0.00826 0.04734 2 R2 -0.62069 0.62069 0.00000 0.01723 3 R3 0.00379 -0.00379 0.00090 0.01841 4 R4 0.00279 -0.00279 0.00000 0.01841 5 R5 -0.05024 0.05024 -0.00605 0.03095 6 R6 0.00000 0.00000 0.00000 0.03286 7 R7 0.62069 -0.62069 -0.01106 0.03401 8 R8 -0.00379 0.00379 0.00000 0.00609 9 R9 -0.00279 0.00279 0.00000 0.05054 10 R10 -0.05024 0.05024 -0.00125 0.05151 11 R11 -0.00279 0.00279 0.00000 0.05615 12 R12 -0.00379 0.00379 0.00000 0.06040 13 R13 0.05026 -0.05026 0.01090 0.06090 14 R14 0.00000 0.00000 -0.00188 0.06191 15 R15 0.00279 -0.00279 0.00422 0.06847 16 R16 0.00379 -0.00379 0.00000 0.06923 17 A1 0.11540 -0.11540 0.00000 0.07460 18 A2 -0.02069 0.02069 -0.00850 0.07874 19 A3 -0.01838 0.01838 0.00000 0.07929 20 A4 -0.01207 0.01207 0.01251 0.08174 21 A5 0.04206 -0.04206 -0.00992 0.08450 22 A6 -0.01600 0.01600 0.00000 0.09804 23 A7 0.00007 -0.00007 -0.00726 0.11016 24 A8 -0.00891 0.00891 0.00000 0.12992 25 A9 0.00883 -0.00883 -0.00060 0.15996 26 A10 -0.11569 0.11569 0.00000 0.16000 27 A11 0.04115 -0.04115 0.00000 0.17881 28 A12 0.04309 -0.04309 -0.00231 0.21999 29 A13 0.00950 -0.00950 0.00188 0.34434 30 A14 -0.04594 0.04594 0.00000 0.34436 31 A15 0.03038 -0.03038 -0.01329 0.34436 32 A16 -0.11569 0.11569 0.00000 0.34436 33 A17 -0.04594 0.04594 -0.00119 0.34441 34 A18 0.00950 -0.00950 0.00000 0.34441 35 A19 0.04309 -0.04309 -0.01364 0.34441 36 A20 0.04115 -0.04115 0.00000 0.34441 37 A21 0.03038 -0.03038 -0.00537 0.34598 38 A22 0.00007 -0.00007 -0.00714 0.34598 39 A23 0.00883 -0.00883 0.00000 0.38944 40 A24 -0.00891 0.00891 0.00000 0.40675 41 A25 0.11540 -0.11540 -0.01698 0.42265 42 A26 0.04206 -0.04206 -0.04672 0.42654 43 A27 -0.01207 0.01207 0.000001000.00000 44 A28 -0.01838 0.01838 0.000001000.00000 45 A29 -0.02069 0.02069 0.000001000.00000 46 A30 -0.01600 0.01600 0.000001000.00000 47 D1 0.06006 -0.06006 0.000001000.00000 48 D2 0.05948 -0.05948 0.000001000.00000 49 D3 0.10953 -0.10953 0.000001000.00000 50 D4 0.10896 -0.10896 0.000001000.00000 51 D5 -0.05970 0.05970 0.000001000.00000 52 D6 -0.06027 0.06027 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00616 -0.00616 0.000001000.00000 55 D9 0.01167 -0.01167 0.000001000.00000 56 D10 -0.01167 0.01167 0.000001000.00000 57 D11 -0.00551 0.00551 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00616 0.00616 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00551 -0.00551 0.000001000.00000 62 D16 0.05950 -0.05950 0.000001000.00000 63 D17 0.10342 -0.10342 0.000001000.00000 64 D18 -0.05410 0.05410 0.000001000.00000 65 D19 0.06009 -0.06009 0.000001000.00000 66 D20 0.10401 -0.10401 0.000001000.00000 67 D21 -0.05351 0.05351 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00116 -0.00116 0.000001000.00000 70 D24 0.01301 -0.01301 0.000001000.00000 71 D25 -0.01301 0.01301 0.000001000.00000 72 D26 -0.01185 0.01185 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00116 0.00116 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01185 -0.01185 0.000001000.00000 77 D31 -0.05950 0.05950 0.000001000.00000 78 D32 -0.06009 0.06009 0.000001000.00000 79 D33 0.05410 -0.05410 0.000001000.00000 80 D34 0.05351 -0.05351 0.000001000.00000 81 D35 -0.10342 0.10342 0.000001000.00000 82 D36 -0.10401 0.10401 0.000001000.00000 83 D37 -0.06006 0.06006 0.000001000.00000 84 D38 0.05970 -0.05970 0.000001000.00000 85 D39 -0.10953 0.10953 0.000001000.00000 86 D40 -0.05948 0.05948 0.000001000.00000 87 D41 0.06027 -0.06027 0.000001000.00000 88 D42 -0.10896 0.10896 0.000001000.00000 RFO step: Lambda0=4.874192977D-02 Lambda=-1.57279463D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.055 Iteration 1 RMS(Cart)= 0.03397832 RMS(Int)= 0.00083884 Iteration 2 RMS(Cart)= 0.00113819 RMS(Int)= 0.00023462 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00023462 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68143 -0.06128 0.00000 0.01255 0.01255 2.69398 R2 4.94674 -0.00163 0.00000 -0.20609 -0.20606 4.74068 R3 2.06601 -0.01487 0.00000 0.00010 0.00010 2.06610 R4 2.06592 -0.01517 0.00000 -0.00025 -0.00025 2.06567 R5 2.68061 -0.03471 0.00000 -0.01853 -0.01853 2.66208 R6 2.06333 -0.01263 0.00000 -0.00096 -0.00096 2.06237 R7 4.87713 -0.01575 0.00000 0.19586 0.19583 5.07296 R8 2.06601 -0.01170 0.00000 -0.00213 -0.00213 2.06387 R9 2.06592 -0.01211 0.00000 -0.00183 -0.00183 2.06408 R10 2.68061 -0.03471 0.00000 -0.01853 -0.01853 2.66208 R11 2.06592 -0.01211 0.00000 -0.00183 -0.00183 2.06408 R12 2.06601 -0.01170 0.00000 -0.00213 -0.00213 2.06387 R13 2.68143 -0.06128 0.00000 0.01255 0.01255 2.69398 R14 2.06333 -0.01263 0.00000 -0.00096 -0.00096 2.06237 R15 2.06592 -0.01517 0.00000 -0.00025 -0.00025 2.06567 R16 2.06601 -0.01487 0.00000 0.00010 0.00010 2.06610 A1 1.57603 0.00365 0.00000 0.03938 0.03944 1.61547 A2 2.07685 0.00163 0.00000 -0.00629 -0.00661 2.07024 A3 2.12276 -0.00227 0.00000 -0.00661 -0.00738 2.11538 A4 1.82622 -0.00290 0.00000 -0.00545 -0.00542 1.82080 A5 1.64277 -0.00601 0.00000 0.01255 0.01268 1.65545 A6 2.02239 0.00242 0.00000 -0.00477 -0.00500 2.01739 A7 2.18653 -0.00245 0.00000 -0.00021 -0.00022 2.18631 A8 2.04802 0.00067 0.00000 -0.00287 -0.00288 2.04515 A9 2.04863 0.00180 0.00000 0.00309 0.00309 2.05172 A10 1.58902 0.00640 0.00000 -0.03544 -0.03544 1.55358 A11 2.03427 0.00262 0.00000 0.01441 0.01400 2.04827 A12 2.08149 -0.00178 0.00000 0.01390 0.01308 2.09457 A13 2.00085 -0.01028 0.00000 -0.00051 -0.00033 2.00051 A14 1.82352 -0.01128 0.00000 -0.01804 -0.01783 1.80569 A15 1.90395 0.00943 0.00000 0.01210 0.01170 1.91565 A16 1.58902 0.00640 0.00000 -0.03544 -0.03544 1.55358 A17 1.82352 -0.01128 0.00000 -0.01804 -0.01783 1.80569 A18 2.00085 -0.01028 0.00000 -0.00051 -0.00033 2.00051 A19 2.08149 -0.00178 0.00000 0.01390 0.01308 2.09457 A20 2.03427 0.00262 0.00000 0.01441 0.01400 2.04827 A21 1.90395 0.00943 0.00000 0.01210 0.01170 1.91565 A22 2.18653 -0.00245 0.00000 -0.00021 -0.00022 2.18631 A23 2.04863 0.00180 0.00000 0.00309 0.00309 2.05172 A24 2.04802 0.00067 0.00000 -0.00287 -0.00288 2.04515 A25 1.57603 0.00365 0.00000 0.03938 0.03944 1.61547 A26 1.64277 -0.00601 0.00000 0.01255 0.01268 1.65545 A27 1.82622 -0.00290 0.00000 -0.00545 -0.00542 1.82080 A28 2.12276 -0.00227 0.00000 -0.00661 -0.00738 2.11538 A29 2.07685 0.00163 0.00000 -0.00629 -0.00661 2.07024 A30 2.02239 0.00242 0.00000 -0.00477 -0.00500 2.01739 D1 1.54477 -0.01037 0.00000 0.01554 0.01552 1.56030 D2 -1.59874 -0.00124 0.00000 0.01978 0.01976 -1.57898 D3 -2.87154 -0.01132 0.00000 0.03102 0.03097 -2.84057 D4 0.26813 -0.00219 0.00000 0.03526 0.03520 0.30333 D5 -0.11381 -0.00543 0.00000 -0.02318 -0.02305 -0.13686 D6 3.02586 0.00370 0.00000 -0.01894 -0.01882 3.00704 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12481 0.00226 0.00000 0.00253 0.00219 -2.12261 D9 2.09712 0.00236 0.00000 0.00458 0.00447 2.10159 D10 -2.09712 -0.00236 0.00000 -0.00458 -0.00447 -2.10159 D11 2.06126 -0.00009 0.00000 -0.00205 -0.00227 2.05899 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12481 -0.00226 0.00000 -0.00253 -0.00219 2.12261 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06126 0.00009 0.00000 0.00205 0.00227 -2.05899 D16 -1.55149 0.00893 0.00000 0.02316 0.02323 -1.52826 D17 2.66562 0.01634 0.00000 0.04004 0.04025 2.70587 D18 0.32072 -0.00074 0.00000 -0.01611 -0.01634 0.30438 D19 1.59202 -0.00020 0.00000 0.01893 0.01899 1.61101 D20 -0.47405 0.00721 0.00000 0.03581 0.03600 -0.43805 D21 -2.81896 -0.00987 0.00000 -0.02035 -0.02058 -2.83953 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10553 -0.00184 0.00000 0.00040 0.00072 2.10625 D24 -2.09472 -0.00349 0.00000 0.00291 0.00301 -2.09171 D25 2.09472 0.00349 0.00000 -0.00291 -0.00301 2.09171 D26 -2.08293 0.00165 0.00000 -0.00251 -0.00229 -2.08522 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10553 0.00184 0.00000 -0.00040 -0.00072 -2.10625 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08293 -0.00165 0.00000 0.00251 0.00229 2.08522 D31 1.55149 -0.00893 0.00000 -0.02316 -0.02323 1.52826 D32 -1.59202 0.00020 0.00000 -0.01893 -0.01899 -1.61101 D33 -0.32072 0.00074 0.00000 0.01611 0.01634 -0.30438 D34 2.81896 0.00987 0.00000 0.02035 0.02058 2.83953 D35 -2.66562 -0.01634 0.00000 -0.04004 -0.04025 -2.70587 D36 0.47405 -0.00721 0.00000 -0.03581 -0.03600 0.43805 D37 -1.54477 0.01037 0.00000 -0.01554 -0.01552 -1.56030 D38 0.11381 0.00543 0.00000 0.02318 0.02305 0.13686 D39 2.87154 0.01132 0.00000 -0.03102 -0.03097 2.84057 D40 1.59874 0.00124 0.00000 -0.01978 -0.01976 1.57898 D41 -3.02586 -0.00370 0.00000 0.01894 0.01882 -3.00704 D42 -0.26813 0.00219 0.00000 -0.03526 -0.03520 -0.30333 Item Value Threshold Converged? Maximum Force 0.061275 0.000450 NO RMS Force 0.012831 0.000300 NO Maximum Displacement 0.086284 0.001800 NO RMS Displacement 0.034619 0.001200 NO Predicted change in Energy= 3.458432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279251 2.742536 0.588877 2 6 0 -1.005589 1.546917 0.314580 3 6 0 -0.839833 0.321573 0.989511 4 6 0 1.104902 -0.318582 -0.746785 5 6 0 0.904000 0.918332 -1.390336 6 6 0 1.538103 2.144312 -1.033692 7 1 0 -0.673189 3.691785 0.215888 8 1 0 -1.747712 1.586735 -0.484624 9 1 0 0.205630 0.943748 -2.228605 10 1 0 2.338820 2.172342 -0.290092 11 1 0 1.536081 2.964552 -1.756590 12 1 0 0.387547 2.814648 1.452042 13 1 0 -1.688106 -0.366313 0.996509 14 1 0 -0.334993 0.295128 1.957748 15 1 0 1.978064 -0.466268 -0.107393 16 1 0 0.915871 -1.223472 -1.328372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425591 0.000000 3 C 2.517106 1.408714 0.000000 4 C 3.615288 3.010108 2.684495 0.000000 5 C 2.940252 2.635980 3.010108 1.408714 0.000000 6 C 2.508660 2.940252 3.615288 2.517106 1.425591 7 H 1.093335 2.172714 3.461877 4.491256 3.572047 8 H 2.155146 1.091357 2.144284 3.440402 2.880738 9 H 3.377713 2.880738 3.440402 2.144284 1.091357 10 H 2.819929 3.455699 3.894427 2.817059 2.200406 11 H 2.974212 3.572047 4.491256 3.461877 2.172714 12 H 1.093103 2.200406 2.817059 3.894427 3.455699 13 H 3.437438 2.142733 1.092155 3.292756 3.750514 14 H 2.804767 2.171791 1.092266 3.124809 3.623970 15 H 3.984555 3.623970 3.124809 1.092266 2.171791 16 H 4.564359 3.750514 3.292756 1.092155 2.142733 6 7 8 9 10 6 C 0.000000 7 H 2.974212 0.000000 8 H 3.377713 2.465066 0.000000 9 H 2.155146 3.781478 2.696376 0.000000 10 H 1.093103 3.411293 4.132859 3.133333 0.000000 11 H 1.093335 3.049658 3.781478 2.465066 1.850028 12 H 2.819929 1.850028 3.133333 4.132859 2.693520 13 H 4.564359 4.255300 2.451878 3.962809 4.931150 14 H 3.984555 3.832196 3.103096 4.270659 3.965601 15 H 2.804767 4.941968 4.270659 3.103096 2.669417 16 H 3.437438 5.391623 3.962809 2.451878 3.825489 11 12 13 14 15 11 H 0.000000 12 H 3.411293 0.000000 13 H 5.391623 3.825489 0.000000 14 H 4.941968 2.669417 1.786729 0.000000 15 H 3.832196 3.965601 3.830064 3.192924 0.000000 16 H 4.255300 4.931150 3.594509 3.830064 1.786729 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200207 1.256768 1.254330 2 6 0 -0.450924 -0.009836 1.317990 3 6 0 0.200207 -1.258802 1.342248 4 6 0 0.200207 -1.258802 -1.342248 5 6 0 -0.450924 -0.009836 -1.317990 6 6 0 0.200207 1.256768 -1.254330 7 1 0 -0.367129 2.151386 1.524829 8 1 0 -1.541862 -0.008555 1.348188 9 1 0 -1.541862 -0.008555 -1.348188 10 1 0 1.286170 1.340522 -1.346760 11 1 0 -0.367129 2.151386 -1.524829 12 1 0 1.286170 1.340522 1.346760 13 1 0 -0.334994 -2.095063 1.797254 14 1 0 1.260879 -1.317070 1.596462 15 1 0 1.260879 -1.317070 -1.596462 16 1 0 -0.334994 -2.095063 -1.797254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2163129 3.0634229 2.0412872 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5279310709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.542773450 A.U. after 14 cycles Convg = 0.2447D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001427720 -0.028323307 -0.019102398 2 6 -0.002524137 0.005667232 0.046764771 3 6 -0.018788298 0.037635270 0.000150229 4 6 0.014075789 0.026817295 -0.029191457 5 6 0.045906805 -0.010274934 0.003524699 6 6 -0.027615899 -0.019702862 0.004278909 7 1 0.010064433 -0.013293143 -0.000920490 8 1 0.009654614 -0.000516917 0.007740391 9 1 0.006596068 0.000489874 0.010471119 10 1 -0.011946868 -0.003574594 -0.009158843 11 1 -0.005954631 -0.008020097 0.013381636 12 1 -0.009225227 -0.004470485 -0.011588776 13 1 0.016332076 -0.002397952 -0.016587496 14 1 0.008019806 0.001714482 -0.017264295 15 1 -0.015983937 0.009615869 0.004166706 16 1 -0.017182876 0.008634270 0.013335294 ------------------------------------------------------------------- Cartesian Forces: Max 0.046764771 RMS 0.016768762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047568963 RMS 0.012189431 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.06495 0.00608 0.01725 0.01841 0.01841 Eigenvalues --- 0.03101 0.03302 0.03415 0.05088 0.05177 Eigenvalues --- 0.05740 0.05902 0.05998 0.06200 0.06856 Eigenvalues --- 0.06932 0.07440 0.07787 0.07912 0.08203 Eigenvalues --- 0.08434 0.09733 0.10985 0.13006 0.15996 Eigenvalues --- 0.16000 0.17900 0.21976 0.34431 0.34434 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.37177 0.38938 Eigenvalues --- 0.40675 0.426481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 A1 A25 A16 1 0.61483 -0.61461 0.11471 0.11471 -0.11446 A10 D4 D42 D39 D3 1 -0.11446 0.11388 -0.11388 -0.11362 0.11362 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04958 0.04958 0.01343 -0.06495 2 R2 -0.61461 -0.61461 0.00000 0.00608 3 R3 0.00377 0.00377 0.00000 0.01725 4 R4 0.00278 0.00278 0.00092 0.01841 5 R5 -0.04961 -0.04961 0.00000 0.01841 6 R6 0.00002 0.00002 -0.00553 0.03101 7 R7 0.61483 0.61483 0.00000 0.03302 8 R8 -0.00372 -0.00372 -0.01086 0.03415 9 R9 -0.00273 -0.00273 0.00000 0.05088 10 R10 -0.04961 -0.04961 -0.00264 0.05177 11 R11 -0.00273 -0.00273 0.00000 0.05740 12 R12 -0.00372 -0.00372 0.00000 0.05902 13 R13 0.04958 0.04958 0.00931 0.05998 14 R14 0.00002 0.00002 -0.00717 0.06200 15 R15 0.00278 0.00278 0.00181 0.06856 16 R16 0.00377 0.00377 0.00000 0.06932 17 A1 0.11471 0.11471 0.00000 0.07440 18 A2 -0.02350 -0.02350 -0.00241 0.07787 19 A3 -0.02403 -0.02403 0.00000 0.07912 20 A4 -0.00664 -0.00664 0.01552 0.08203 21 A5 0.04763 0.04763 -0.00444 0.08434 22 A6 -0.01950 -0.01950 0.00000 0.09733 23 A7 -0.00038 -0.00038 -0.00727 0.10985 24 A8 -0.00853 -0.00853 0.00000 0.13006 25 A9 0.00891 0.00891 -0.00032 0.15996 26 A10 -0.11446 -0.11446 0.00000 0.16000 27 A11 0.03989 0.03989 0.00000 0.17900 28 A12 0.03904 0.03904 -0.00227 0.21976 29 A13 0.00477 0.00477 -0.01256 0.34431 30 A14 -0.04977 -0.04977 -0.01047 0.34434 31 A15 0.03267 0.03267 0.00000 0.34436 32 A16 -0.11446 -0.11446 0.00000 0.34436 33 A17 -0.04977 -0.04977 -0.00906 0.34440 34 A18 0.00477 0.00477 -0.00275 0.34441 35 A19 0.03904 0.03904 0.00000 0.34441 36 A20 0.03989 0.03989 0.00000 0.34441 37 A21 0.03267 0.03267 0.00000 0.34598 38 A22 -0.00038 -0.00038 -0.00860 0.34598 39 A23 0.00891 0.00891 -0.00025 0.37177 40 A24 -0.00853 -0.00853 0.00000 0.38938 41 A25 0.11471 0.11471 0.00000 0.40675 42 A26 0.04763 0.04763 -0.04659 0.42648 43 A27 -0.00664 -0.00664 0.000001000.00000 44 A28 -0.02403 -0.02403 0.000001000.00000 45 A29 -0.02350 -0.02350 0.000001000.00000 46 A30 -0.01950 -0.01950 0.000001000.00000 47 D1 0.05916 0.05916 0.000001000.00000 48 D2 0.05942 0.05942 0.000001000.00000 49 D3 0.11362 0.11362 0.000001000.00000 50 D4 0.11388 0.11388 0.000001000.00000 51 D5 -0.06458 -0.06458 0.000001000.00000 52 D6 -0.06432 -0.06432 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00467 0.00467 0.000001000.00000 55 D9 0.01092 0.01092 0.000001000.00000 56 D10 -0.01092 -0.01092 0.000001000.00000 57 D11 -0.00625 -0.00625 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00467 -0.00467 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00625 0.00625 0.000001000.00000 62 D16 0.05956 0.05956 0.000001000.00000 63 D17 0.10982 0.10982 0.000001000.00000 64 D18 -0.06088 -0.06088 0.000001000.00000 65 D19 0.05928 0.05928 0.000001000.00000 66 D20 0.10954 0.10954 0.000001000.00000 67 D21 -0.06116 -0.06116 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00368 0.00368 0.000001000.00000 70 D24 0.01325 0.01325 0.000001000.00000 71 D25 -0.01325 -0.01325 0.000001000.00000 72 D26 -0.00957 -0.00957 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00368 -0.00368 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00957 0.00957 0.000001000.00000 77 D31 -0.05956 -0.05956 0.000001000.00000 78 D32 -0.05928 -0.05928 0.000001000.00000 79 D33 0.06088 0.06088 0.000001000.00000 80 D34 0.06116 0.06116 0.000001000.00000 81 D35 -0.10982 -0.10982 0.000001000.00000 82 D36 -0.10954 -0.10954 0.000001000.00000 83 D37 -0.05916 -0.05916 0.000001000.00000 84 D38 0.06458 0.06458 0.000001000.00000 85 D39 -0.11362 -0.11362 0.000001000.00000 86 D40 -0.05942 -0.05942 0.000001000.00000 87 D41 0.06432 0.06432 0.000001000.00000 88 D42 -0.11388 -0.11388 0.000001000.00000 RFO step: Lambda0=2.666121874D-03 Lambda=-1.44364397D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.959 Iteration 1 RMS(Cart)= 0.05161468 RMS(Int)= 0.00262415 Iteration 2 RMS(Cart)= 0.00374373 RMS(Int)= 0.00060397 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00060397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060397 ClnCor: largest displacement from symmetrization is 1.25D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69398 -0.04561 0.00000 -0.05863 -0.05865 2.63533 R2 4.74068 -0.01293 0.00000 0.04809 0.04786 4.78854 R3 2.06610 -0.01485 0.00000 -0.02063 -0.02063 2.04547 R4 2.06567 -0.01507 0.00000 -0.02071 -0.02071 2.04495 R5 2.66208 -0.04757 0.00000 -0.04274 -0.04273 2.61935 R6 2.06237 -0.01225 0.00000 -0.01629 -0.01629 2.04607 R7 5.07296 -0.00378 0.00000 -0.22246 -0.22223 4.85073 R8 2.06387 -0.01128 0.00000 -0.01431 -0.01431 2.04957 R9 2.06408 -0.01164 0.00000 -0.01498 -0.01498 2.04910 R10 2.66208 -0.04757 0.00000 -0.04274 -0.04273 2.61935 R11 2.06408 -0.01164 0.00000 -0.01498 -0.01498 2.04910 R12 2.06387 -0.01128 0.00000 -0.01431 -0.01431 2.04957 R13 2.69398 -0.04561 0.00000 -0.05863 -0.05865 2.63533 R14 2.06237 -0.01225 0.00000 -0.01629 -0.01629 2.04607 R15 2.06567 -0.01507 0.00000 -0.02071 -0.02071 2.04495 R16 2.06610 -0.01485 0.00000 -0.02063 -0.02063 2.04547 A1 1.61547 0.00627 0.00000 0.01008 0.00997 1.62544 A2 2.07024 0.00118 0.00000 0.01186 0.01178 2.08202 A3 2.11538 -0.00272 0.00000 -0.00646 -0.00661 2.10877 A4 1.82080 -0.00402 0.00000 -0.02896 -0.02869 1.79211 A5 1.65545 -0.00501 0.00000 -0.02883 -0.02911 1.62635 A6 2.01739 0.00248 0.00000 0.01392 0.01309 2.03048 A7 2.18631 -0.00235 0.00000 -0.00377 -0.00461 2.18170 A8 2.04515 0.00073 0.00000 0.00258 0.00179 2.04693 A9 2.05172 0.00160 0.00000 0.00105 0.00022 2.05194 A10 1.55358 0.00355 0.00000 0.05976 0.06031 1.61389 A11 2.04827 0.00307 0.00000 0.00898 0.01019 2.05846 A12 2.09457 -0.00127 0.00000 -0.01053 -0.00985 2.08472 A13 2.00051 -0.00877 0.00000 -0.05937 -0.06037 1.94015 A14 1.80569 -0.01149 0.00000 -0.04175 -0.04209 1.76360 A15 1.91565 0.00890 0.00000 0.02669 0.02468 1.94033 A16 1.55358 0.00355 0.00000 0.05976 0.06031 1.61389 A17 1.80569 -0.01149 0.00000 -0.04175 -0.04209 1.76360 A18 2.00051 -0.00877 0.00000 -0.05937 -0.06037 1.94015 A19 2.09457 -0.00127 0.00000 -0.01053 -0.00985 2.08472 A20 2.04827 0.00307 0.00000 0.00898 0.01019 2.05846 A21 1.91565 0.00890 0.00000 0.02669 0.02468 1.94033 A22 2.18631 -0.00235 0.00000 -0.00377 -0.00461 2.18170 A23 2.05172 0.00160 0.00000 0.00105 0.00022 2.05194 A24 2.04515 0.00073 0.00000 0.00258 0.00179 2.04693 A25 1.61547 0.00627 0.00000 0.01008 0.00997 1.62544 A26 1.65545 -0.00501 0.00000 -0.02883 -0.02911 1.62635 A27 1.82080 -0.00402 0.00000 -0.02896 -0.02869 1.79211 A28 2.11538 -0.00272 0.00000 -0.00646 -0.00661 2.10877 A29 2.07024 0.00118 0.00000 0.01186 0.01178 2.08202 A30 2.01739 0.00248 0.00000 0.01392 0.01309 2.03048 D1 1.56030 -0.00867 0.00000 -0.08020 -0.08060 1.47970 D2 -1.57898 0.00031 0.00000 -0.00288 -0.00323 -1.58221 D3 -2.84057 -0.00939 0.00000 -0.10525 -0.10546 -2.94603 D4 0.30333 -0.00041 0.00000 -0.02793 -0.02809 0.27524 D5 -0.13686 -0.00632 0.00000 -0.05173 -0.05177 -0.18864 D6 3.00704 0.00266 0.00000 0.02559 0.02559 3.03264 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12261 0.00247 0.00000 0.00826 0.00848 -2.11413 D9 2.10159 0.00245 0.00000 0.00988 0.00968 2.11126 D10 -2.10159 -0.00245 0.00000 -0.00988 -0.00968 -2.11126 D11 2.05899 0.00001 0.00000 -0.00163 -0.00120 2.05779 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12261 -0.00247 0.00000 -0.00826 -0.00848 2.11413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05899 -0.00001 0.00000 0.00163 0.00120 -2.05779 D16 -1.52826 0.01016 0.00000 0.05456 0.05455 -1.47371 D17 2.70587 0.01748 0.00000 0.08648 0.08622 2.79209 D18 0.30438 -0.00127 0.00000 0.04002 0.03979 0.34418 D19 1.61101 0.00115 0.00000 -0.02302 -0.02302 1.58799 D20 -0.43805 0.00847 0.00000 0.00890 0.00865 -0.42939 D21 -2.83953 -0.01028 0.00000 -0.03756 -0.03777 -2.87730 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10625 -0.00176 0.00000 0.00002 -0.00054 2.10571 D24 -2.09171 -0.00317 0.00000 -0.02667 -0.02547 -2.11718 D25 2.09171 0.00317 0.00000 0.02667 0.02547 2.11718 D26 -2.08522 0.00140 0.00000 0.02669 0.02493 -2.06030 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10625 0.00176 0.00000 -0.00002 0.00054 -2.10571 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08522 -0.00140 0.00000 -0.02669 -0.02493 2.06030 D31 1.52826 -0.01016 0.00000 -0.05456 -0.05455 1.47371 D32 -1.61101 -0.00115 0.00000 0.02302 0.02302 -1.58799 D33 -0.30438 0.00127 0.00000 -0.04002 -0.03979 -0.34418 D34 2.83953 0.01028 0.00000 0.03756 0.03777 2.87730 D35 -2.70587 -0.01748 0.00000 -0.08648 -0.08622 -2.79209 D36 0.43805 -0.00847 0.00000 -0.00890 -0.00865 0.42939 D37 -1.56030 0.00867 0.00000 0.08020 0.08060 -1.47970 D38 0.13686 0.00632 0.00000 0.05173 0.05177 0.18864 D39 2.84057 0.00939 0.00000 0.10525 0.10546 2.94603 D40 1.57898 -0.00031 0.00000 0.00288 0.00323 1.58221 D41 -3.00704 -0.00266 0.00000 -0.02559 -0.02559 -3.03264 D42 -0.30333 0.00041 0.00000 0.02793 0.02809 -0.27524 Item Value Threshold Converged? Maximum Force 0.047569 0.000450 NO RMS Force 0.012189 0.000300 NO Maximum Displacement 0.173060 0.001800 NO RMS Displacement 0.054227 0.001200 NO Predicted change in Energy=-2.076378D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296923 2.725396 0.594980 2 6 0 -1.017988 1.560467 0.334609 3 6 0 -0.795681 0.335063 0.943082 4 6 0 1.063863 -0.277049 -0.717154 5 6 0 0.928065 0.919879 -1.402865 6 6 0 1.538777 2.121132 -1.043968 7 1 0 -0.658798 3.669643 0.208880 8 1 0 -1.760008 1.601659 -0.452809 9 1 0 0.241209 0.942912 -2.239534 10 1 0 2.308631 2.146365 -0.283890 11 1 0 1.521150 2.952063 -1.737419 12 1 0 0.385881 2.779283 1.432777 13 1 0 -1.596527 -0.396019 0.921008 14 1 0 -0.256101 0.296628 1.882852 15 1 0 1.904482 -0.414578 -0.046159 16 1 0 0.830312 -1.194870 -1.245720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394556 0.000000 3 C 2.466501 1.386101 0.000000 4 C 3.547972 2.969305 2.566898 0.000000 5 C 2.958356 2.686315 2.969305 1.386101 0.000000 6 C 2.533985 2.958356 3.547972 2.466501 1.394556 7 H 1.082419 2.143233 3.417194 4.404711 3.560486 8 H 2.121618 1.082735 2.117240 3.402009 2.931410 9 H 3.391357 2.931410 3.402009 2.117240 1.082735 10 H 2.810089 3.433979 3.797766 2.758641 2.159245 11 H 2.965948 3.560486 4.404711 3.417194 2.143233 12 H 1.082142 2.159245 2.758641 3.797766 3.433979 13 H 3.396836 2.122831 1.084584 3.126564 3.674988 14 H 2.749399 2.138883 1.084339 2.971774 3.547763 15 H 3.888017 3.547763 2.971774 1.084339 2.138883 16 H 4.475189 3.674988 3.126564 1.084584 2.122831 6 7 8 9 10 6 C 0.000000 7 H 2.965948 0.000000 8 H 3.391357 2.434554 0.000000 9 H 2.121618 3.773567 2.762463 0.000000 10 H 1.082142 3.371770 4.108413 3.089834 0.000000 11 H 1.082419 3.009182 3.773567 2.434554 1.839027 12 H 2.810089 1.839027 3.089834 4.108413 2.654147 13 H 4.475189 4.232738 2.429983 3.893461 4.813082 14 H 3.888017 3.787028 3.069227 4.202269 3.833295 15 H 2.749399 4.828697 4.202269 3.069227 2.603514 16 H 3.396836 5.291200 3.893461 2.429983 3.778147 11 12 13 14 15 11 H 0.000000 12 H 3.371770 0.000000 13 H 5.291200 3.778147 0.000000 14 H 4.828697 2.603514 1.789314 0.000000 15 H 3.787028 3.833295 3.632192 2.982451 0.000000 16 H 4.232738 4.813082 3.349989 3.632192 1.789314 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195225 1.232466 1.266992 2 6 0 -0.443125 -0.005070 1.343158 3 6 0 0.195225 -1.233980 1.283449 4 6 0 0.195225 -1.233980 -1.283449 5 6 0 -0.443125 -0.005070 -1.343158 6 6 0 0.195225 1.232466 -1.266992 7 1 0 -0.360434 2.130475 1.504591 8 1 0 -1.525190 -0.003812 1.381232 9 1 0 -1.525190 -0.003812 -1.381232 10 1 0 1.273266 1.304923 -1.327074 11 1 0 -0.360434 2.130475 -1.504591 12 1 0 1.273266 1.304923 1.327074 13 1 0 -0.329411 -2.098718 1.674994 14 1 0 1.257813 -1.293365 1.491226 15 1 0 1.257813 -1.293365 -1.491226 16 1 0 -0.329411 -2.098718 -1.674994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3568904 3.1270147 2.0945256 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4583534793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.564894908 A.U. after 12 cycles Convg = 0.5141D-08 -V/T = 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003562872 -0.020527615 -0.013332810 2 6 -0.001769339 0.018222063 0.024157062 3 6 -0.004983834 0.007357677 0.002951612 4 6 0.005555279 0.003888484 -0.006457910 5 6 0.029021249 0.008086628 -0.003333364 6 6 -0.019409848 -0.015311216 0.000815673 7 1 0.007330534 -0.006487983 -0.001927013 8 1 0.003885752 0.000054395 0.003864601 9 1 0.003447588 0.000198627 0.004255803 10 1 -0.006029287 -0.001119546 -0.003890757 11 1 -0.004411045 -0.002622970 0.008556094 12 1 -0.003733782 -0.001875164 -0.005940227 13 1 0.011865961 -0.002718882 -0.012908229 14 1 0.007162716 0.000644505 -0.011324324 15 1 -0.010744716 0.006539151 0.004663773 16 1 -0.013624357 0.005671847 0.009850015 ------------------------------------------------------------------- Cartesian Forces: Max 0.029021249 RMS 0.009779582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028548758 RMS 0.006890678 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07911 -0.00142 0.00590 0.01702 0.01850 Eigenvalues --- 0.01891 0.03390 0.04019 0.05117 0.05213 Eigenvalues --- 0.05310 0.05705 0.06319 0.06413 0.06811 Eigenvalues --- 0.06890 0.07385 0.07554 0.07889 0.08017 Eigenvalues --- 0.08571 0.09491 0.10948 0.13352 0.15947 Eigenvalues --- 0.15950 0.18036 0.21946 0.34410 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34498 0.34598 0.34701 0.38618 0.38947 Eigenvalues --- 0.40676 0.443401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.61282 -0.60661 -0.14028 -0.14028 0.13007 R5 A16 A10 A25 A1 1 0.13007 0.11513 0.11513 -0.11217 -0.11217 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04920 -0.14028 0.00487 -0.07911 2 R2 -0.61791 0.61282 -0.03307 -0.00142 3 R3 0.00348 -0.00129 0.00000 0.00590 4 R4 0.00248 -0.00142 0.00000 0.01702 5 R5 -0.05070 0.13007 0.00000 0.01850 6 R6 -0.00024 -0.00171 -0.00160 0.01891 7 R7 0.61536 -0.60661 0.00000 0.03390 8 R8 -0.00399 0.00252 0.00684 0.04019 9 R9 -0.00300 0.00085 -0.00679 0.05117 10 R10 -0.05070 0.13007 0.00000 0.05213 11 R11 -0.00300 0.00085 0.01417 0.05310 12 R12 -0.00399 0.00252 0.00000 0.05705 13 R13 0.04920 -0.14028 0.00269 0.06319 14 R14 -0.00024 -0.00171 0.00000 0.06413 15 R15 0.00248 -0.00142 0.00000 0.06811 16 R16 0.00348 -0.00129 0.00196 0.06890 17 A1 0.11704 -0.11217 0.00000 0.07385 18 A2 -0.02035 0.01886 0.01095 0.07554 19 A3 -0.02063 0.02127 0.00000 0.07889 20 A4 -0.01218 0.02408 0.00669 0.08017 21 A5 0.04536 -0.04006 -0.00273 0.08571 22 A6 -0.01602 0.00877 0.00000 0.09491 23 A7 -0.00013 0.00173 -0.00581 0.10948 24 A8 -0.00854 0.00389 0.00000 0.13352 25 A9 0.00862 -0.00590 0.00000 0.15947 26 A10 -0.11608 0.11513 0.00052 0.15950 27 A11 0.03705 -0.03451 0.00000 0.18036 28 A12 0.03817 -0.03597 -0.00390 0.21946 29 A13 0.00911 -0.02553 -0.00861 0.34410 30 A14 -0.04876 0.03871 0.00000 0.34436 31 A15 0.02813 -0.01562 0.00000 0.34436 32 A16 -0.11608 0.11513 -0.00093 0.34436 33 A17 -0.04876 0.03871 -0.00046 0.34440 34 A18 0.00911 -0.02553 0.00000 0.34441 35 A19 0.03817 -0.03597 0.00000 0.34441 36 A20 0.03705 -0.03451 -0.00926 0.34498 37 A21 0.02813 -0.01562 0.00000 0.34598 38 A22 -0.00013 0.00173 -0.01299 0.34701 39 A23 0.00862 -0.00590 0.01539 0.38618 40 A24 -0.00854 0.00389 0.00000 0.38947 41 A25 0.11704 -0.11217 0.00000 0.40676 42 A26 0.04536 -0.04006 -0.04434 0.44340 43 A27 -0.01218 0.02408 0.000001000.00000 44 A28 -0.02063 0.02127 0.000001000.00000 45 A29 -0.02035 0.01886 0.000001000.00000 46 A30 -0.01602 0.00877 0.000001000.00000 47 D1 0.05952 -0.06198 0.000001000.00000 48 D2 0.06007 -0.05743 0.000001000.00000 49 D3 0.11111 -0.09707 0.000001000.00000 50 D4 0.11166 -0.09252 0.000001000.00000 51 D5 -0.06201 0.05033 0.000001000.00000 52 D6 -0.06146 0.05487 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00487 -0.00650 0.000001000.00000 55 D9 0.01088 -0.00864 0.000001000.00000 56 D10 -0.01088 0.00864 0.000001000.00000 57 D11 -0.00601 0.00214 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00487 0.00650 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00601 -0.00214 0.000001000.00000 62 D16 0.06130 -0.05583 0.000001000.00000 63 D17 0.11011 -0.08558 0.000001000.00000 64 D18 -0.05714 0.05076 0.000001000.00000 65 D19 0.06004 -0.05999 0.000001000.00000 66 D20 0.10884 -0.08974 0.000001000.00000 67 D21 -0.05841 0.04661 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00201 -0.00164 0.000001000.00000 70 D24 0.01192 -0.00958 0.000001000.00000 71 D25 -0.01192 0.00958 0.000001000.00000 72 D26 -0.00991 0.00794 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00201 0.00164 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00991 -0.00794 0.000001000.00000 77 D31 -0.06130 0.05583 0.000001000.00000 78 D32 -0.06004 0.05999 0.000001000.00000 79 D33 0.05714 -0.05076 0.000001000.00000 80 D34 0.05841 -0.04661 0.000001000.00000 81 D35 -0.11011 0.08558 0.000001000.00000 82 D36 -0.10884 0.08974 0.000001000.00000 83 D37 -0.05952 0.06198 0.000001000.00000 84 D38 0.06201 -0.05033 0.000001000.00000 85 D39 -0.11111 0.09707 0.000001000.00000 86 D40 -0.06007 0.05743 0.000001000.00000 87 D41 0.06146 -0.05487 0.000001000.00000 88 D42 -0.11166 0.09252 0.000001000.00000 RFO step: Lambda0=2.985814723D-04 Lambda=-3.94293490D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.05870815 RMS(Int)= 0.00136275 Iteration 2 RMS(Cart)= 0.00119329 RMS(Int)= 0.00075943 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00075942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075942 ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63533 -0.02855 0.00000 -0.01037 -0.01036 2.62497 R2 4.78854 -0.00869 0.00000 -0.17933 -0.17917 4.60937 R3 2.04547 -0.00742 0.00000 -0.00703 -0.00703 2.03844 R4 2.04495 -0.00705 0.00000 -0.00510 -0.00510 2.03985 R5 2.61935 -0.01235 0.00000 -0.00389 -0.00391 2.61545 R6 2.04607 -0.00547 0.00000 -0.00258 -0.00258 2.04349 R7 4.85073 -0.01367 0.00000 -0.17768 -0.17784 4.67289 R8 2.04957 -0.00667 0.00000 -0.00866 -0.00866 2.04091 R9 2.04910 -0.00627 0.00000 -0.00649 -0.00649 2.04261 R10 2.61935 -0.01235 0.00000 -0.00389 -0.00391 2.61545 R11 2.04910 -0.00627 0.00000 -0.00649 -0.00649 2.04261 R12 2.04957 -0.00667 0.00000 -0.00866 -0.00866 2.04091 R13 2.63533 -0.02855 0.00000 -0.01037 -0.01036 2.62497 R14 2.04607 -0.00547 0.00000 -0.00258 -0.00258 2.04349 R15 2.04495 -0.00705 0.00000 -0.00510 -0.00510 2.03985 R16 2.04547 -0.00742 0.00000 -0.00703 -0.00703 2.03844 A1 1.62544 0.00356 0.00000 0.02925 0.02954 1.65498 A2 2.08202 0.00147 0.00000 0.01152 0.01170 2.09372 A3 2.10877 -0.00126 0.00000 -0.00423 -0.00408 2.10469 A4 1.79211 -0.00259 0.00000 -0.02712 -0.02739 1.76472 A5 1.62635 -0.00445 0.00000 -0.02295 -0.02311 1.60323 A6 2.03048 0.00098 0.00000 -0.00018 -0.00074 2.02975 A7 2.18170 -0.00257 0.00000 -0.00950 -0.00986 2.17183 A8 2.04693 0.00078 0.00000 0.00271 0.00237 2.04930 A9 2.05194 0.00137 0.00000 0.00350 0.00315 2.05510 A10 1.61389 0.00414 0.00000 0.02894 0.02922 1.64311 A11 2.05846 0.00261 0.00000 0.02370 0.02368 2.08214 A12 2.08472 -0.00039 0.00000 0.00890 0.00869 2.09341 A13 1.94015 -0.00823 0.00000 -0.06360 -0.06396 1.87619 A14 1.76360 -0.00949 0.00000 -0.06174 -0.06228 1.70133 A15 1.94033 0.00613 0.00000 0.02810 0.02416 1.96448 A16 1.61389 0.00414 0.00000 0.02894 0.02922 1.64311 A17 1.76360 -0.00949 0.00000 -0.06174 -0.06228 1.70133 A18 1.94015 -0.00823 0.00000 -0.06360 -0.06396 1.87619 A19 2.08472 -0.00039 0.00000 0.00890 0.00869 2.09341 A20 2.05846 0.00261 0.00000 0.02370 0.02368 2.08214 A21 1.94033 0.00613 0.00000 0.02810 0.02416 1.96448 A22 2.18170 -0.00257 0.00000 -0.00950 -0.00986 2.17183 A23 2.05194 0.00137 0.00000 0.00350 0.00315 2.05510 A24 2.04693 0.00078 0.00000 0.00271 0.00237 2.04930 A25 1.62544 0.00356 0.00000 0.02925 0.02954 1.65498 A26 1.62635 -0.00445 0.00000 -0.02295 -0.02311 1.60323 A27 1.79211 -0.00259 0.00000 -0.02712 -0.02739 1.76472 A28 2.10877 -0.00126 0.00000 -0.00423 -0.00408 2.10469 A29 2.08202 0.00147 0.00000 0.01152 0.01170 2.09372 A30 2.03048 0.00098 0.00000 -0.00018 -0.00074 2.02975 D1 1.47970 -0.00729 0.00000 -0.05509 -0.05520 1.42450 D2 -1.58221 -0.00094 0.00000 -0.00513 -0.00525 -1.58747 D3 -2.94603 -0.00785 0.00000 -0.06663 -0.06652 -3.01255 D4 0.27524 -0.00151 0.00000 -0.01667 -0.01658 0.25866 D5 -0.18864 -0.00410 0.00000 -0.04545 -0.04546 -0.23410 D6 3.03264 0.00225 0.00000 0.00451 0.00448 3.03712 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.11413 0.00135 0.00000 0.00363 0.00384 -2.11029 D9 2.11126 0.00207 0.00000 0.01527 0.01500 2.12626 D10 -2.11126 -0.00207 0.00000 -0.01527 -0.01500 -2.12626 D11 2.05779 -0.00072 0.00000 -0.01165 -0.01116 2.04663 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.11413 -0.00135 0.00000 -0.00363 -0.00384 2.11029 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05779 0.00072 0.00000 0.01165 0.01116 -2.04663 D16 -1.47371 0.00701 0.00000 0.05528 0.05540 -1.41832 D17 2.79209 0.01334 0.00000 0.10501 0.10535 2.89744 D18 0.34418 -0.00165 0.00000 0.00228 0.00184 0.34602 D19 1.58799 0.00062 0.00000 0.00516 0.00526 1.59326 D20 -0.42939 0.00696 0.00000 0.05489 0.05522 -0.37417 D21 -2.87730 -0.00804 0.00000 -0.04784 -0.04829 -2.92559 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10571 -0.00093 0.00000 0.00626 0.00523 2.11094 D24 -2.11718 -0.00253 0.00000 -0.02200 -0.02081 -2.13799 D25 2.11718 0.00253 0.00000 0.02200 0.02081 2.13799 D26 -2.06030 0.00160 0.00000 0.02825 0.02604 -2.03425 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10571 0.00093 0.00000 -0.00626 -0.00523 -2.11094 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.06030 -0.00160 0.00000 -0.02825 -0.02604 2.03425 D31 1.47371 -0.00701 0.00000 -0.05528 -0.05540 1.41832 D32 -1.58799 -0.00062 0.00000 -0.00516 -0.00526 -1.59326 D33 -0.34418 0.00165 0.00000 -0.00228 -0.00184 -0.34602 D34 2.87730 0.00804 0.00000 0.04784 0.04829 2.92559 D35 -2.79209 -0.01334 0.00000 -0.10501 -0.10535 -2.89744 D36 0.42939 -0.00696 0.00000 -0.05489 -0.05522 0.37417 D37 -1.47970 0.00729 0.00000 0.05509 0.05520 -1.42450 D38 0.18864 0.00410 0.00000 0.04545 0.04546 0.23410 D39 2.94603 0.00785 0.00000 0.06663 0.06652 3.01255 D40 1.58221 0.00094 0.00000 0.00513 0.00525 1.58747 D41 -3.03264 -0.00225 0.00000 -0.00451 -0.00448 -3.03712 D42 -0.27524 0.00151 0.00000 0.01667 0.01658 -0.25866 Item Value Threshold Converged? Maximum Force 0.028549 0.000450 NO RMS Force 0.006891 0.000300 NO Maximum Displacement 0.162789 0.001800 NO RMS Displacement 0.058894 0.001200 NO Predicted change in Energy=-1.588491D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266708 2.710663 0.560960 2 6 0 -1.014191 1.563402 0.327316 3 6 0 -0.761998 0.333029 0.908805 4 6 0 1.029369 -0.256641 -0.690560 5 6 0 0.922057 0.926041 -1.401403 6 6 0 1.500308 2.129009 -1.016665 7 1 0 -0.595917 3.658212 0.164273 8 1 0 -1.768933 1.609708 -0.445718 9 1 0 0.251078 0.944774 -2.249223 10 1 0 2.250053 2.154683 -0.240505 11 1 0 1.472279 2.977418 -1.682253 12 1 0 0.432317 2.753032 1.382404 13 1 0 -1.513252 -0.440988 0.854786 14 1 0 -0.169957 0.273962 1.811220 15 1 0 1.825252 -0.382807 0.029860 16 1 0 0.748588 -1.185525 -1.164628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389075 0.000000 3 C 2.453458 1.384034 0.000000 4 C 3.471457 2.919720 2.472787 0.000000 5 C 2.906700 2.672780 2.919720 1.384034 0.000000 6 C 2.439174 2.906700 3.471457 2.453458 1.389075 7 H 1.078698 2.142374 3.411562 4.324161 3.495761 8 H 2.117117 1.081371 2.116262 3.372491 2.936351 9 H 3.359106 2.936351 3.372491 2.116262 1.081371 10 H 2.699175 3.365608 3.702943 2.739909 2.149608 11 H 2.850831 3.495761 4.324161 3.411562 2.142374 12 H 1.079445 2.149608 2.739909 3.702943 3.365608 13 H 3.401928 2.131869 1.080002 2.981108 3.590249 14 H 2.740442 2.139476 1.080904 2.824682 3.455234 15 H 3.771992 3.455234 2.824682 1.080904 2.139476 16 H 4.380498 3.590249 2.981108 1.080002 2.131869 6 7 8 9 10 6 C 0.000000 7 H 2.850831 0.000000 8 H 3.359106 2.438119 0.000000 9 H 2.117117 3.728955 2.788406 0.000000 10 H 1.079445 3.244071 4.060955 3.081351 0.000000 11 H 1.078698 2.854922 3.728955 2.438119 1.833156 12 H 2.699175 1.833156 3.081351 4.060955 2.509187 13 H 4.380498 4.256965 2.441728 3.829892 4.701025 14 H 3.771992 3.787747 3.071598 4.136962 3.688242 15 H 2.740442 4.712745 4.136962 3.071598 2.586969 16 H 3.401928 5.199564 3.829892 2.441728 3.776954 11 12 13 14 15 11 H 0.000000 12 H 3.244071 0.000000 13 H 5.199564 3.776954 0.000000 14 H 4.712745 2.586969 1.797321 0.000000 15 H 3.787747 3.688242 3.439404 2.754169 0.000000 16 H 4.256965 4.701025 3.122226 3.439404 1.797321 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193469 1.226412 1.219587 2 6 0 -0.443651 -0.002394 1.336390 3 6 0 0.193469 -1.226988 1.236393 4 6 0 0.193469 -1.226988 -1.236393 5 6 0 -0.443651 -0.002394 -1.336390 6 6 0 0.193469 1.226412 -1.219587 7 1 0 -0.348011 2.135906 1.427461 8 1 0 -1.523472 0.000113 1.394203 9 1 0 -1.523472 0.000113 -1.394203 10 1 0 1.270328 1.292366 -1.254594 11 1 0 -0.348011 2.135906 -1.427461 12 1 0 1.270328 1.292366 1.254594 13 1 0 -0.321787 -2.118880 1.561113 14 1 0 1.263222 -1.291691 1.377085 15 1 0 1.263222 -1.291691 -1.377085 16 1 0 -0.321787 -2.118880 -1.561113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3824019 3.2967620 2.1747439 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9439774711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.579560165 A.U. after 12 cycles Convg = 0.2454D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000496494 -0.017225314 -0.013156115 2 6 -0.004375627 0.013311887 0.023544711 3 6 0.000455057 0.004956940 -0.002360543 4 6 -0.000522023 0.005278568 -0.001488187 5 6 0.026880221 0.003023301 -0.004361107 6 6 -0.018304677 -0.011036473 0.003629929 7 1 0.004379270 -0.004534914 -0.001285749 8 1 0.002920564 -0.000155102 0.003364006 9 1 0.002953973 -0.000166099 0.003334178 10 1 -0.003413006 -0.001084053 -0.003566083 11 1 -0.002988931 -0.002109500 0.005292721 12 1 -0.003547043 -0.001039931 -0.003446412 13 1 0.007845801 -0.000962515 -0.009859250 14 1 0.004370451 0.001519483 -0.008001034 15 1 -0.007189627 0.005324750 0.002320025 16 1 -0.009960897 0.004898972 0.006038910 ------------------------------------------------------------------- Cartesian Forces: Max 0.026880221 RMS 0.008121523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021637021 RMS 0.005439803 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07874 0.00592 0.01212 0.01673 0.01864 Eigenvalues --- 0.01942 0.03475 0.04185 0.05130 0.05222 Eigenvalues --- 0.05657 0.05777 0.06344 0.06493 0.06886 Eigenvalues --- 0.06972 0.07438 0.07655 0.07954 0.08010 Eigenvalues --- 0.08700 0.09272 0.11093 0.13701 0.15862 Eigenvalues --- 0.15874 0.18216 0.21947 0.34414 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34503 0.34598 0.34697 0.38672 0.38820 Eigenvalues --- 0.40622 0.446371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.62055 -0.60034 0.13895 0.13895 -0.13130 R5 A16 A10 A25 A1 1 -0.13130 -0.11498 -0.11498 0.11062 0.11062 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04937 0.13895 -0.00446 -0.07874 2 R2 -0.61762 -0.60034 0.00000 0.00592 3 R3 0.00355 0.00139 -0.02675 0.01212 4 R4 0.00257 0.00130 0.00000 0.01673 5 R5 -0.05031 -0.13130 0.00000 0.01864 6 R6 -0.00015 0.00135 -0.00676 0.01942 7 R7 0.61350 0.62055 0.00000 0.03475 8 R8 -0.00395 -0.00227 0.00418 0.04185 9 R9 -0.00294 -0.00082 -0.00115 0.05130 10 R10 -0.05031 -0.13130 0.00000 0.05222 11 R11 -0.00294 -0.00082 0.00000 0.05657 12 R12 -0.00395 -0.00227 -0.01531 0.05777 13 R13 0.04937 0.13895 0.00515 0.06344 14 R14 -0.00015 0.00135 0.00000 0.06493 15 R15 0.00257 0.00130 0.00000 0.06886 16 R16 0.00355 0.00139 -0.00210 0.06972 17 A1 0.11685 0.11062 0.00000 0.07438 18 A2 -0.01901 -0.01861 -0.00576 0.07655 19 A3 -0.01998 -0.02048 0.00000 0.07954 20 A4 -0.01296 -0.02190 0.00414 0.08010 21 A5 0.04649 0.04152 -0.00153 0.08700 22 A6 -0.01495 -0.00777 0.00000 0.09272 23 A7 -0.00016 -0.00260 -0.00395 0.11093 24 A8 -0.00842 -0.00301 0.00000 0.13701 25 A9 0.00848 0.00627 0.00000 0.15862 26 A10 -0.11582 -0.11498 0.00017 0.15874 27 A11 0.03169 0.02796 0.00000 0.18216 28 A12 0.03264 0.03002 -0.00409 0.21947 29 A13 0.01048 0.03067 -0.00536 0.34414 30 A14 -0.04896 -0.03568 0.00000 0.34436 31 A15 0.02368 0.01137 0.00000 0.34436 32 A16 -0.11582 -0.11498 -0.00086 0.34438 33 A17 -0.04896 -0.03568 -0.00005 0.34441 34 A18 0.01048 0.03067 0.00000 0.34441 35 A19 0.03264 0.03002 0.00000 0.34441 36 A20 0.03169 0.02796 -0.00658 0.34503 37 A21 0.02368 0.01137 0.00000 0.34598 38 A22 -0.00016 -0.00260 -0.00896 0.34697 39 A23 0.00848 0.00627 -0.00988 0.38672 40 A24 -0.00842 -0.00301 0.00000 0.38820 41 A25 0.11685 0.11062 0.00000 0.40622 42 A26 0.04649 0.04152 -0.03468 0.44637 43 A27 -0.01296 -0.02190 0.000001000.00000 44 A28 -0.01998 -0.02048 0.000001000.00000 45 A29 -0.01901 -0.01861 0.000001000.00000 46 A30 -0.01495 -0.00777 0.000001000.00000 47 D1 0.05968 0.06348 0.000001000.00000 48 D2 0.05996 0.05689 0.000001000.00000 49 D3 0.11239 0.10185 0.000001000.00000 50 D4 0.11268 0.09526 0.000001000.00000 51 D5 -0.06218 -0.04875 0.000001000.00000 52 D6 -0.06189 -0.05534 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00433 0.00597 0.000001000.00000 55 D9 0.01044 0.00711 0.000001000.00000 56 D10 -0.01044 -0.00711 0.000001000.00000 57 D11 -0.00611 -0.00114 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00433 -0.00597 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00611 0.00114 0.000001000.00000 62 D16 0.06154 0.05407 0.000001000.00000 63 D17 0.11312 0.08228 0.000001000.00000 64 D18 -0.05924 -0.05115 0.000001000.00000 65 D19 0.06010 0.06005 0.000001000.00000 66 D20 0.11168 0.08826 0.000001000.00000 67 D21 -0.06068 -0.04518 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00260 0.00226 0.000001000.00000 70 D24 0.01118 0.00910 0.000001000.00000 71 D25 -0.01118 -0.00910 0.000001000.00000 72 D26 -0.00858 -0.00684 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00260 -0.00226 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00858 0.00684 0.000001000.00000 77 D31 -0.06154 -0.05407 0.000001000.00000 78 D32 -0.06010 -0.06005 0.000001000.00000 79 D33 0.05924 0.05115 0.000001000.00000 80 D34 0.06068 0.04518 0.000001000.00000 81 D35 -0.11312 -0.08228 0.000001000.00000 82 D36 -0.11168 -0.08826 0.000001000.00000 83 D37 -0.05968 -0.06348 0.000001000.00000 84 D38 0.06218 0.04875 0.000001000.00000 85 D39 -0.11239 -0.10185 0.000001000.00000 86 D40 -0.05996 -0.05689 0.000001000.00000 87 D41 0.06189 0.05534 0.000001000.00000 88 D42 -0.11268 -0.09526 0.000001000.00000 RFO step: Lambda0=2.519925697D-04 Lambda=-2.66893057D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.05974161 RMS(Int)= 0.00183683 Iteration 2 RMS(Cart)= 0.00208413 RMS(Int)= 0.00079296 Iteration 3 RMS(Cart)= 0.00000418 RMS(Int)= 0.00079295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079295 ClnCor: largest displacement from symmetrization is 1.79D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62497 -0.02164 0.00000 -0.01697 -0.01695 2.60802 R2 4.60937 -0.00609 0.00000 -0.17516 -0.17503 4.43435 R3 2.03844 -0.00485 0.00000 -0.00695 -0.00695 2.03149 R4 2.03985 -0.00496 0.00000 -0.00635 -0.00635 2.03350 R5 2.61545 -0.01190 0.00000 -0.01910 -0.01911 2.59633 R6 2.04349 -0.00445 0.00000 -0.00592 -0.00592 2.03757 R7 4.67289 -0.01123 0.00000 -0.15765 -0.15779 4.51510 R8 2.04091 -0.00427 0.00000 -0.00864 -0.00864 2.03227 R9 2.04261 -0.00437 0.00000 -0.00771 -0.00771 2.03490 R10 2.61545 -0.01190 0.00000 -0.01910 -0.01911 2.59633 R11 2.04261 -0.00437 0.00000 -0.00771 -0.00771 2.03490 R12 2.04091 -0.00427 0.00000 -0.00864 -0.00864 2.03227 R13 2.62497 -0.02164 0.00000 -0.01697 -0.01695 2.60802 R14 2.04349 -0.00445 0.00000 -0.00592 -0.00592 2.03757 R15 2.03985 -0.00496 0.00000 -0.00635 -0.00635 2.03350 R16 2.03844 -0.00485 0.00000 -0.00695 -0.00695 2.03149 A1 1.65498 0.00364 0.00000 0.04963 0.05017 1.70516 A2 2.09372 0.00061 0.00000 0.00580 0.00571 2.09944 A3 2.10469 -0.00096 0.00000 -0.00836 -0.00809 2.09660 A4 1.76472 -0.00115 0.00000 -0.01542 -0.01601 1.74871 A5 1.60323 -0.00380 0.00000 -0.02534 -0.02538 1.57785 A6 2.02975 0.00072 0.00000 -0.00150 -0.00182 2.02793 A7 2.17183 -0.00304 0.00000 -0.01835 -0.01907 2.15277 A8 2.04930 0.00124 0.00000 0.00668 0.00579 2.05509 A9 2.05510 0.00114 0.00000 0.00347 0.00261 2.05770 A10 1.64311 0.00427 0.00000 0.04639 0.04698 1.69009 A11 2.08214 0.00110 0.00000 0.01277 0.01310 2.09524 A12 2.09341 -0.00073 0.00000 -0.00082 -0.00041 2.09300 A13 1.87619 -0.00554 0.00000 -0.05868 -0.05924 1.81695 A14 1.70133 -0.00772 0.00000 -0.07197 -0.07249 1.62884 A15 1.96448 0.00429 0.00000 0.03194 0.02828 1.99276 A16 1.64311 0.00427 0.00000 0.04639 0.04698 1.69009 A17 1.70133 -0.00772 0.00000 -0.07197 -0.07249 1.62884 A18 1.87619 -0.00554 0.00000 -0.05868 -0.05924 1.81695 A19 2.09341 -0.00073 0.00000 -0.00082 -0.00041 2.09300 A20 2.08214 0.00110 0.00000 0.01277 0.01310 2.09524 A21 1.96448 0.00429 0.00000 0.03194 0.02828 1.99276 A22 2.17183 -0.00304 0.00000 -0.01835 -0.01907 2.15277 A23 2.05510 0.00114 0.00000 0.00347 0.00261 2.05770 A24 2.04930 0.00124 0.00000 0.00668 0.00579 2.05509 A25 1.65498 0.00364 0.00000 0.04963 0.05017 1.70516 A26 1.60323 -0.00380 0.00000 -0.02534 -0.02538 1.57785 A27 1.76472 -0.00115 0.00000 -0.01542 -0.01601 1.74871 A28 2.10469 -0.00096 0.00000 -0.00836 -0.00809 2.09660 A29 2.09372 0.00061 0.00000 0.00580 0.00571 2.09944 A30 2.02975 0.00072 0.00000 -0.00150 -0.00182 2.02793 D1 1.42450 -0.00724 0.00000 -0.08851 -0.08855 1.33595 D2 -1.58747 -0.00131 0.00000 -0.01291 -0.01303 -1.60049 D3 -3.01255 -0.00618 0.00000 -0.07436 -0.07408 -3.08663 D4 0.25866 -0.00025 0.00000 0.00125 0.00145 0.26011 D5 -0.23410 -0.00486 0.00000 -0.08755 -0.08753 -0.32163 D6 3.03712 0.00107 0.00000 -0.01195 -0.01200 3.02512 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.11029 0.00109 0.00000 0.00702 0.00729 -2.10301 D9 2.12626 0.00142 0.00000 0.01671 0.01665 2.14292 D10 -2.12626 -0.00142 0.00000 -0.01671 -0.01665 -2.14292 D11 2.04663 -0.00032 0.00000 -0.00969 -0.00937 2.03726 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.11029 -0.00109 0.00000 -0.00702 -0.00729 2.10301 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04663 0.00032 0.00000 0.00969 0.00937 -2.03726 D16 -1.41832 0.00693 0.00000 0.09025 0.09026 -1.32805 D17 2.89744 0.01044 0.00000 0.12637 0.12627 3.02371 D18 0.34602 0.00033 0.00000 0.03386 0.03354 0.37956 D19 1.59326 0.00099 0.00000 0.01463 0.01484 1.60810 D20 -0.37417 0.00450 0.00000 0.05075 0.05085 -0.32332 D21 -2.92559 -0.00561 0.00000 -0.04176 -0.04188 -2.96747 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.11094 -0.00117 0.00000 -0.00347 -0.00475 2.10619 D24 -2.13799 -0.00140 0.00000 -0.01654 -0.01529 -2.15328 D25 2.13799 0.00140 0.00000 0.01654 0.01529 2.15328 D26 -2.03425 0.00023 0.00000 0.01307 0.01054 -2.02372 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.11094 0.00117 0.00000 0.00347 0.00475 -2.10619 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03425 -0.00023 0.00000 -0.01307 -0.01054 2.02372 D31 1.41832 -0.00693 0.00000 -0.09025 -0.09026 1.32805 D32 -1.59326 -0.00099 0.00000 -0.01463 -0.01484 -1.60810 D33 -0.34602 -0.00033 0.00000 -0.03386 -0.03354 -0.37956 D34 2.92559 0.00561 0.00000 0.04176 0.04188 2.96747 D35 -2.89744 -0.01044 0.00000 -0.12637 -0.12627 -3.02371 D36 0.37417 -0.00450 0.00000 -0.05075 -0.05085 0.32332 D37 -1.42450 0.00724 0.00000 0.08851 0.08855 -1.33595 D38 0.23410 0.00486 0.00000 0.08755 0.08753 0.32163 D39 3.01255 0.00618 0.00000 0.07436 0.07408 3.08663 D40 1.58747 0.00131 0.00000 0.01291 0.01303 1.60049 D41 -3.03712 -0.00107 0.00000 0.01195 0.01200 -3.02512 D42 -0.25866 0.00025 0.00000 -0.00125 -0.00145 -0.26011 Item Value Threshold Converged? Maximum Force 0.021637 0.000450 NO RMS Force 0.005440 0.000300 NO Maximum Displacement 0.170487 0.001800 NO RMS Displacement 0.059997 0.001200 NO Predicted change in Energy=-1.357345D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239655 2.687456 0.528218 2 6 0 -1.028442 1.570321 0.342447 3 6 0 -0.731906 0.339299 0.875650 4 6 0 0.998972 -0.230459 -0.669711 5 6 0 0.939333 0.922582 -1.414421 6 6 0 1.460265 2.127888 -0.989503 7 1 0 -0.544341 3.638564 0.130439 8 1 0 -1.806901 1.623544 -0.401704 9 1 0 0.298987 0.930342 -2.281882 10 1 0 2.187038 2.152570 -0.196314 11 1 0 1.431227 2.988260 -1.633386 12 1 0 0.476124 2.715756 1.331222 13 1 0 -1.436412 -0.468675 0.789624 14 1 0 -0.079739 0.266746 1.729442 15 1 0 1.741649 -0.332806 0.103272 16 1 0 0.674146 -1.163414 -1.094723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380104 0.000000 3 C 2.424223 1.373919 0.000000 4 C 3.388725 2.894423 2.389289 0.000000 5 C 2.877262 2.716301 2.894423 1.373919 0.000000 6 C 2.346555 2.877262 3.388725 2.424223 1.380104 7 H 1.075021 2.134697 3.387576 4.241627 3.458965 8 H 2.110196 1.078236 2.106307 3.373734 3.009775 9 H 3.357714 3.009775 3.373734 2.106307 1.078236 10 H 2.588414 3.311886 3.599623 2.704521 2.133874 11 H 2.748610 3.458965 4.241627 3.387576 2.134697 12 H 1.076084 2.133874 2.704521 3.599623 3.311886 13 H 3.385516 2.126949 1.075431 2.849123 3.526694 14 H 2.707093 2.126759 1.076823 2.677082 3.369348 15 H 3.637049 3.369348 2.677082 1.076823 2.126759 16 H 4.277635 3.526694 2.849123 1.075431 2.126949 6 7 8 9 10 6 C 0.000000 7 H 2.748610 0.000000 8 H 3.357714 2.436708 0.000000 9 H 2.110196 3.723569 2.906951 0.000000 10 H 1.076084 3.126560 4.034056 3.067274 0.000000 11 H 1.075021 2.727057 3.723569 2.436708 1.826144 12 H 2.588414 1.826144 3.067274 4.034056 2.361730 13 H 4.277635 4.254378 2.435960 3.795129 4.579562 14 H 3.637049 3.760562 3.060356 4.083444 3.521810 15 H 2.707093 4.582387 4.083444 3.060356 2.542679 16 H 3.385516 5.103404 3.795129 2.435960 3.753895 11 12 13 14 15 11 H 0.000000 12 H 3.126560 0.000000 13 H 5.103404 3.753895 0.000000 14 H 4.582387 2.542679 1.806838 0.000000 15 H 3.760562 3.521810 3.254168 2.514229 0.000000 16 H 4.254378 4.579562 2.913397 3.254168 1.806838 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189920 1.212402 1.173277 2 6 0 -0.439849 -0.001641 1.358151 3 6 0 0.189920 -1.211727 1.194645 4 6 0 0.189920 -1.211727 -1.194645 5 6 0 -0.439849 -0.001641 -1.358151 6 6 0 0.189920 1.212402 -1.173277 7 1 0 -0.335944 2.130519 1.363529 8 1 0 -1.513862 -0.000669 1.453476 9 1 0 -1.513862 -0.000669 -1.453476 10 1 0 1.264427 1.270142 -1.180865 11 1 0 -0.335944 2.130519 -1.363529 12 1 0 1.264427 1.270142 1.180865 13 1 0 -0.317846 -2.122800 1.456698 14 1 0 1.263273 -1.271393 1.257114 15 1 0 1.263273 -1.271393 -1.257114 16 1 0 -0.317846 -2.122800 -1.456698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4677421 3.4217281 2.2451497 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5403270157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.592540873 A.U. after 12 cycles Convg = 0.4359D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006968523 -0.007296255 -0.012534169 2 6 -0.004875150 0.006848085 0.014066246 3 6 0.003084447 -0.001722041 -0.003053755 4 6 -0.003609661 0.000481480 0.002922873 5 6 0.015789417 0.000045864 -0.004383474 6 6 -0.014612380 -0.000192401 0.006733674 7 1 0.002021835 -0.001777917 -0.000428131 8 1 0.000847038 0.000245465 0.002025606 9 1 0.001941000 -0.000114638 0.001048895 10 1 -0.000454375 -0.000583330 -0.002748308 11 1 -0.001115768 -0.000745102 0.002373180 12 1 -0.002754460 0.000173796 -0.000694748 13 1 0.004117168 -0.000999222 -0.005752005 14 1 0.002089349 0.000743009 -0.003895347 15 1 -0.003497283 0.002581978 0.001092505 16 1 -0.005939700 0.002311229 0.003226959 ------------------------------------------------------------------- Cartesian Forces: Max 0.015789417 RMS 0.005167073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008877586 RMS 0.002684907 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07882 0.00583 0.01322 0.01598 0.01891 Eigenvalues --- 0.01969 0.03638 0.04264 0.05023 0.05215 Eigenvalues --- 0.05773 0.05866 0.06255 0.06382 0.06936 Eigenvalues --- 0.07046 0.07622 0.07851 0.08049 0.08056 Eigenvalues --- 0.08969 0.08981 0.11223 0.14328 0.15658 Eigenvalues --- 0.15675 0.18471 0.21895 0.34423 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34441 Eigenvalues --- 0.34502 0.34598 0.34694 0.38690 0.38774 Eigenvalues --- 0.40594 0.451931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.61177 -0.60909 0.13942 0.13942 -0.13031 R5 A25 A1 A16 A10 1 -0.13031 0.11181 0.11181 -0.11144 -0.11144 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04996 0.13942 -0.00064 -0.07882 2 R2 -0.61359 -0.60909 0.00000 0.00583 3 R3 0.00382 0.00139 -0.01848 0.01322 4 R4 0.00282 0.00122 0.00000 0.01598 5 R5 -0.04969 -0.13031 0.00000 0.01891 6 R6 0.00005 0.00130 0.00541 0.01969 7 R7 0.61512 0.61177 0.00000 0.03638 8 R8 -0.00370 -0.00226 0.00202 0.04264 9 R9 -0.00271 -0.00090 -0.00032 0.05023 10 R10 -0.04969 -0.13031 0.00000 0.05215 11 R11 -0.00271 -0.00090 0.00000 0.05773 12 R12 -0.00370 -0.00226 0.00860 0.05866 13 R13 0.04996 0.13942 0.00343 0.06255 14 R14 0.00005 0.00130 0.00000 0.06382 15 R15 0.00282 0.00122 0.00000 0.06936 16 R16 0.00382 0.00139 -0.00356 0.07046 17 A1 0.11641 0.11181 0.00000 0.07622 18 A2 -0.02033 -0.01875 -0.00172 0.07851 19 A3 -0.02129 -0.02165 0.00159 0.08049 20 A4 -0.01271 -0.02229 0.00000 0.08056 21 A5 0.04898 0.04169 -0.00065 0.08969 22 A6 -0.01512 -0.00851 0.00000 0.08981 23 A7 0.00005 -0.00419 -0.00195 0.11223 24 A8 -0.00829 -0.00212 0.00000 0.14328 25 A9 0.00830 0.00682 0.00000 0.15658 26 A10 -0.11672 -0.11144 0.00027 0.15675 27 A11 0.02707 0.02455 0.00000 0.18471 28 A12 0.02750 0.02558 -0.00090 0.21895 29 A13 0.01267 0.02896 -0.00163 0.34423 30 A14 -0.04901 -0.03874 0.00000 0.34436 31 A15 0.01979 0.00920 0.00000 0.34436 32 A16 -0.11672 -0.11144 -0.00040 0.34439 33 A17 -0.04901 -0.03874 0.00000 0.34441 34 A18 0.01267 0.02896 0.00000 0.34441 35 A19 0.02750 0.02558 -0.00002 0.34441 36 A20 0.02707 0.02455 -0.00313 0.34502 37 A21 0.01979 0.00920 0.00000 0.34598 38 A22 0.00005 -0.00419 -0.00426 0.34694 39 A23 0.00830 0.00682 -0.00448 0.38690 40 A24 -0.00829 -0.00212 0.00000 0.38774 41 A25 0.11641 0.11181 0.00000 0.40594 42 A26 0.04898 0.04169 -0.00996 0.45193 43 A27 -0.01271 -0.02229 0.000001000.00000 44 A28 -0.02129 -0.02165 0.000001000.00000 45 A29 -0.02033 -0.01875 0.000001000.00000 46 A30 -0.01512 -0.00851 0.000001000.00000 47 D1 0.06140 0.05940 0.000001000.00000 48 D2 0.06013 0.05564 0.000001000.00000 49 D3 0.11538 0.09940 0.000001000.00000 50 D4 0.11411 0.09564 0.000001000.00000 51 D5 -0.06117 -0.05184 0.000001000.00000 52 D6 -0.06244 -0.05559 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00346 0.00540 0.000001000.00000 55 D9 0.01011 0.00773 0.000001000.00000 56 D10 -0.01011 -0.00773 0.000001000.00000 57 D11 -0.00665 -0.00234 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00346 -0.00540 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00665 0.00234 0.000001000.00000 62 D16 0.06071 0.05758 0.000001000.00000 63 D17 0.11349 0.08808 0.000001000.00000 64 D18 -0.06090 -0.04924 0.000001000.00000 65 D19 0.06016 0.06036 0.000001000.00000 66 D20 0.11294 0.09086 0.000001000.00000 67 D21 -0.06145 -0.04646 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00325 0.00382 0.000001000.00000 70 D24 0.01128 0.00695 0.000001000.00000 71 D25 -0.01128 -0.00695 0.000001000.00000 72 D26 -0.00802 -0.00313 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00325 -0.00382 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00802 0.00313 0.000001000.00000 77 D31 -0.06071 -0.05758 0.000001000.00000 78 D32 -0.06016 -0.06036 0.000001000.00000 79 D33 0.06090 0.04924 0.000001000.00000 80 D34 0.06145 0.04646 0.000001000.00000 81 D35 -0.11349 -0.08808 0.000001000.00000 82 D36 -0.11294 -0.09086 0.000001000.00000 83 D37 -0.06140 -0.05940 0.000001000.00000 84 D38 0.06117 0.05184 0.000001000.00000 85 D39 -0.11538 -0.09940 0.000001000.00000 86 D40 -0.06013 -0.05564 0.000001000.00000 87 D41 0.06244 0.05559 0.000001000.00000 88 D42 -0.11411 -0.09564 0.000001000.00000 RFO step: Lambda0=5.218822476D-06 Lambda=-1.48399012D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.05332050 RMS(Int)= 0.00120222 Iteration 2 RMS(Cart)= 0.00157353 RMS(Int)= 0.00044473 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00044473 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044473 ClnCor: largest displacement from symmetrization is 9.81D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60802 -0.00642 0.00000 0.00102 0.00103 2.60905 R2 4.43435 -0.00700 0.00000 -0.17506 -0.17499 4.25935 R3 2.03149 -0.00199 0.00000 -0.00244 -0.00244 2.02905 R4 2.03350 -0.00235 0.00000 -0.00324 -0.00324 2.03026 R5 2.59633 -0.00221 0.00000 0.00336 0.00335 2.59968 R6 2.03757 -0.00200 0.00000 -0.00280 -0.00280 2.03477 R7 4.51510 -0.00888 0.00000 -0.20177 -0.20183 4.31327 R8 2.03227 -0.00149 0.00000 -0.00292 -0.00292 2.02935 R9 2.03490 -0.00187 0.00000 -0.00367 -0.00367 2.03123 R10 2.59633 -0.00221 0.00000 0.00336 0.00335 2.59968 R11 2.03490 -0.00187 0.00000 -0.00367 -0.00367 2.03123 R12 2.03227 -0.00149 0.00000 -0.00292 -0.00292 2.02935 R13 2.60802 -0.00642 0.00000 0.00102 0.00103 2.60905 R14 2.03757 -0.00200 0.00000 -0.00280 -0.00280 2.03477 R15 2.03350 -0.00235 0.00000 -0.00324 -0.00324 2.03026 R16 2.03149 -0.00199 0.00000 -0.00244 -0.00244 2.02905 A1 1.70516 0.00249 0.00000 0.04028 0.04025 1.74540 A2 2.09944 0.00031 0.00000 0.00384 0.00351 2.10295 A3 2.09660 -0.00062 0.00000 -0.00792 -0.00792 2.08868 A4 1.74871 -0.00028 0.00000 -0.00209 -0.00234 1.74637 A5 1.57785 -0.00178 0.00000 -0.01287 -0.01276 1.56509 A6 2.02793 0.00009 0.00000 -0.00606 -0.00617 2.02176 A7 2.15277 -0.00088 0.00000 -0.01010 -0.01067 2.14209 A8 2.05509 0.00001 0.00000 0.00006 -0.00048 2.05461 A9 2.05770 0.00022 0.00000 -0.00056 -0.00111 2.05660 A10 1.69009 0.00263 0.00000 0.04546 0.04543 1.73552 A11 2.09524 0.00068 0.00000 0.00745 0.00784 2.10307 A12 2.09300 -0.00029 0.00000 -0.00241 -0.00184 2.09117 A13 1.81695 -0.00312 0.00000 -0.04103 -0.04120 1.77574 A14 1.62884 -0.00463 0.00000 -0.05295 -0.05307 1.57578 A15 1.99276 0.00188 0.00000 0.01594 0.01408 2.00684 A16 1.69009 0.00263 0.00000 0.04546 0.04543 1.73552 A17 1.62884 -0.00463 0.00000 -0.05295 -0.05307 1.57578 A18 1.81695 -0.00312 0.00000 -0.04103 -0.04120 1.77574 A19 2.09300 -0.00029 0.00000 -0.00241 -0.00184 2.09117 A20 2.09524 0.00068 0.00000 0.00745 0.00784 2.10307 A21 1.99276 0.00188 0.00000 0.01594 0.01408 2.00684 A22 2.15277 -0.00088 0.00000 -0.01010 -0.01067 2.14209 A23 2.05770 0.00022 0.00000 -0.00056 -0.00111 2.05660 A24 2.05509 0.00001 0.00000 0.00006 -0.00048 2.05461 A25 1.70516 0.00249 0.00000 0.04028 0.04025 1.74540 A26 1.57785 -0.00178 0.00000 -0.01287 -0.01276 1.56509 A27 1.74871 -0.00028 0.00000 -0.00209 -0.00234 1.74637 A28 2.09660 -0.00062 0.00000 -0.00792 -0.00792 2.08868 A29 2.09944 0.00031 0.00000 0.00384 0.00351 2.10295 A30 2.02793 0.00009 0.00000 -0.00606 -0.00617 2.02176 D1 1.33595 -0.00475 0.00000 -0.08162 -0.08175 1.25420 D2 -1.60049 -0.00104 0.00000 -0.02061 -0.02076 -1.62125 D3 -3.08663 -0.00337 0.00000 -0.05674 -0.05668 3.13988 D4 0.26011 0.00035 0.00000 0.00426 0.00432 0.26443 D5 -0.32163 -0.00403 0.00000 -0.08901 -0.08894 -0.41057 D6 3.02512 -0.00032 0.00000 -0.02800 -0.02795 2.99717 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10301 0.00070 0.00000 0.00656 0.00667 -2.09634 D9 2.14292 0.00099 0.00000 0.01559 0.01572 2.15864 D10 -2.14292 -0.00099 0.00000 -0.01559 -0.01572 -2.15864 D11 2.03726 -0.00030 0.00000 -0.00903 -0.00905 2.02821 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10301 -0.00070 0.00000 -0.00656 -0.00667 2.09634 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03726 0.00030 0.00000 0.00903 0.00905 -2.02821 D16 -1.32805 0.00467 0.00000 0.07884 0.07898 -1.24907 D17 3.02371 0.00645 0.00000 0.09558 0.09552 3.11923 D18 0.37956 0.00077 0.00000 0.04351 0.04341 0.42297 D19 1.60810 0.00093 0.00000 0.01782 0.01799 1.62609 D20 -0.32332 0.00271 0.00000 0.03456 0.03452 -0.28879 D21 -2.96747 -0.00297 0.00000 -0.01751 -0.01758 -2.98505 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10619 -0.00073 0.00000 -0.00535 -0.00617 2.10001 D24 -2.15328 -0.00077 0.00000 -0.01261 -0.01191 -2.16519 D25 2.15328 0.00077 0.00000 0.01261 0.01191 2.16519 D26 -2.02372 0.00004 0.00000 0.00725 0.00574 -2.01798 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10619 0.00073 0.00000 0.00535 0.00617 -2.10001 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02372 -0.00004 0.00000 -0.00725 -0.00574 2.01798 D31 1.32805 -0.00467 0.00000 -0.07884 -0.07898 1.24907 D32 -1.60810 -0.00093 0.00000 -0.01782 -0.01799 -1.62609 D33 -0.37956 -0.00077 0.00000 -0.04351 -0.04341 -0.42297 D34 2.96747 0.00297 0.00000 0.01751 0.01758 2.98505 D35 -3.02371 -0.00645 0.00000 -0.09558 -0.09552 -3.11923 D36 0.32332 -0.00271 0.00000 -0.03456 -0.03452 0.28879 D37 -1.33595 0.00475 0.00000 0.08162 0.08175 -1.25420 D38 0.32163 0.00403 0.00000 0.08901 0.08894 0.41057 D39 3.08663 0.00337 0.00000 0.05674 0.05668 -3.13988 D40 1.60049 0.00104 0.00000 0.02061 0.02076 1.62125 D41 -3.02512 0.00032 0.00000 0.02800 0.02795 -2.99717 D42 -0.26011 -0.00035 0.00000 -0.00426 -0.00432 -0.26443 Item Value Threshold Converged? Maximum Force 0.008878 0.000450 NO RMS Force 0.002685 0.000300 NO Maximum Displacement 0.154823 0.001800 NO RMS Displacement 0.053579 0.001200 NO Predicted change in Energy=-7.406424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210036 2.675000 0.494398 2 6 0 -1.029824 1.573076 0.353298 3 6 0 -0.694975 0.329877 0.837923 4 6 0 0.958531 -0.214412 -0.638358 5 6 0 0.950522 0.921199 -1.414793 6 6 0 1.422800 2.137514 -0.963429 7 1 0 -0.506713 3.628768 0.100439 8 1 0 -1.832990 1.634546 -0.361230 9 1 0 0.342011 0.918594 -2.303113 10 1 0 2.138610 2.166170 -0.162766 11 1 0 1.397863 3.001833 -1.600002 12 1 0 0.514664 2.700730 1.287124 13 1 0 -1.369229 -0.498426 0.726018 14 1 0 -0.001540 0.243647 1.654671 15 1 0 1.659720 -0.303195 0.171466 16 1 0 0.600929 -1.146949 -1.032977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380651 0.000000 3 C 2.419251 1.375692 0.000000 4 C 3.316232 2.851675 2.282485 0.000000 5 C 2.840374 2.733653 2.851675 1.375692 0.000000 6 C 2.253953 2.840374 3.316232 2.419251 1.380651 7 H 1.073729 2.136224 3.385558 4.178851 3.427884 8 H 2.109176 1.076756 2.105993 3.359767 3.060522 9 H 3.348998 3.060522 3.359767 2.105993 1.076756 10 H 2.491367 3.264515 3.521726 2.699249 2.128163 11 H 2.660577 3.427884 4.178851 3.385558 2.136224 12 H 1.074368 2.128163 2.699249 3.521726 3.264515 13 H 3.386445 2.131956 1.073884 2.713052 3.461163 14 H 2.702070 2.125634 1.074878 2.527753 3.284373 15 H 3.531278 3.284373 2.527753 1.074878 2.125634 16 H 4.194977 3.461163 2.713052 1.073884 2.131956 6 7 8 9 10 6 C 0.000000 7 H 2.660577 0.000000 8 H 3.348998 2.439072 0.000000 9 H 2.109176 3.720543 3.002353 0.000000 10 H 1.074368 3.034172 4.011934 3.060277 0.000000 11 H 1.073729 2.629061 3.720543 2.439072 1.820079 12 H 2.491367 1.820079 3.060277 4.011934 2.241682 13 H 4.194977 4.262512 2.438596 3.756584 4.493878 14 H 3.531278 3.758973 3.058213 4.029594 3.402853 15 H 2.702070 4.489856 4.029594 3.058213 2.537481 16 H 3.386445 5.031796 3.756584 2.438596 3.754795 11 12 13 14 15 11 H 0.000000 12 H 3.034172 0.000000 13 H 5.031796 3.754795 0.000000 14 H 4.489856 2.537481 1.812082 0.000000 15 H 3.758973 3.402853 3.085478 2.293190 0.000000 16 H 4.262512 4.493878 2.719590 3.085478 1.812082 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384588 1.162289 1.126977 2 6 0 -0.384588 -0.197369 1.366826 3 6 0 0.715130 -0.992519 1.141243 4 6 0 0.715130 -0.992519 -1.141243 5 6 0 -0.384588 -0.197369 -1.366826 6 6 0 -0.384588 1.162289 -1.126977 7 1 0 -1.264345 1.748587 1.314530 8 1 0 -1.336552 -0.682261 1.501177 9 1 0 -1.336552 -0.682261 -1.501177 10 1 0 0.544780 1.701273 -1.120841 11 1 0 -1.264345 1.748587 -1.314530 12 1 0 0.544780 1.701273 1.120841 13 1 0 0.681878 -2.043402 1.359795 14 1 0 1.698517 -0.558602 1.146595 15 1 0 1.698517 -0.558602 -1.146595 16 1 0 0.681878 -2.043402 -1.359795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4914610 3.5841612 2.3125194 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6370613048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.599351085 A.U. after 14 cycles Convg = 0.1573D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006427493 -0.005784857 -0.009844052 2 6 -0.003771468 0.003111126 0.011147526 3 6 0.003756297 0.000018812 -0.004999216 4 6 -0.004864624 0.002856588 0.002697707 5 6 0.011708395 -0.001984429 -0.002673192 6 6 -0.011542428 0.000130359 0.006199837 7 1 0.000282046 -0.000781704 0.000194490 8 1 0.000066711 0.000147558 0.001118245 9 1 0.001095587 -0.000191120 0.000199645 10 1 0.001363867 -0.000490739 -0.002482123 11 1 -0.000101812 -0.000655348 0.000537207 12 1 -0.002563217 0.000801952 0.001024053 13 1 0.001444464 -0.000014452 -0.002521758 14 1 -0.000616773 0.000847286 -0.000606200 15 1 -0.000244741 0.000724823 -0.000938357 16 1 -0.002439799 0.001264144 0.000946187 ------------------------------------------------------------------- Cartesian Forces: Max 0.011708395 RMS 0.003974576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003656813 RMS 0.001508939 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07859 0.00584 0.01522 0.01565 0.01919 Eigenvalues --- 0.02073 0.03769 0.04385 0.04876 0.05153 Eigenvalues --- 0.05960 0.06051 0.06259 0.06300 0.06805 Eigenvalues --- 0.07275 0.07807 0.08017 0.08172 0.08192 Eigenvalues --- 0.08808 0.09239 0.11377 0.14935 0.15443 Eigenvalues --- 0.15453 0.18788 0.21852 0.34423 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34442 Eigenvalues --- 0.34503 0.34598 0.34697 0.38672 0.38705 Eigenvalues --- 0.40583 0.453171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.62357 -0.59773 -0.13972 -0.13972 0.12926 R5 A25 A1 A16 A10 1 0.12926 -0.11333 -0.11333 0.10685 0.10685 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05005 -0.13972 -0.00123 -0.07859 2 R2 -0.61234 0.62357 0.00000 0.00584 3 R3 0.00390 -0.00139 0.00000 0.01522 4 R4 0.00289 -0.00119 -0.00954 0.01565 5 R5 -0.04949 0.12926 0.00000 0.01919 6 R6 0.00010 -0.00125 -0.00546 0.02073 7 R7 0.61690 -0.59773 0.00000 0.03769 8 R8 -0.00363 0.00234 0.00186 0.04385 9 R9 -0.00264 0.00098 0.00008 0.04876 10 R10 -0.04949 0.12926 0.00000 0.05153 11 R11 -0.00264 0.00098 0.00000 0.05960 12 R12 -0.00363 0.00234 -0.00086 0.06051 13 R13 0.05005 -0.13972 -0.00255 0.06259 14 R14 0.00010 -0.00125 0.00000 0.06300 15 R15 0.00289 -0.00119 0.00000 0.06805 16 R16 0.00390 -0.00139 -0.00199 0.07275 17 A1 0.11594 -0.11333 0.00000 0.07807 18 A2 -0.02250 0.01950 -0.00027 0.08017 19 A3 -0.02346 0.02365 0.00000 0.08172 20 A4 -0.01240 0.02252 0.00077 0.08192 21 A5 0.04997 -0.04091 0.00000 0.08808 22 A6 -0.01587 0.01012 -0.00042 0.09239 23 A7 0.00016 0.00576 -0.00085 0.11377 24 A8 -0.00799 0.00142 0.00000 0.14935 25 A9 0.00804 -0.00696 0.00000 0.15443 26 A10 -0.11694 0.10685 0.00006 0.15453 27 A11 0.02458 -0.02293 0.00000 0.18788 28 A12 0.02465 -0.02310 -0.00179 0.21852 29 A13 0.01356 -0.02553 -0.00075 0.34423 30 A14 -0.04868 0.04255 0.00000 0.34436 31 A15 0.01728 -0.00820 0.00000 0.34436 32 A16 -0.11694 0.10685 -0.00024 0.34439 33 A17 -0.04868 0.04255 0.00000 0.34441 34 A18 0.01356 -0.02553 0.00000 0.34441 35 A19 0.02465 -0.02310 -0.00017 0.34442 36 A20 0.02458 -0.02293 -0.00128 0.34503 37 A21 0.01728 -0.00820 0.00000 0.34598 38 A22 0.00016 0.00576 -0.00162 0.34697 39 A23 0.00804 -0.00696 0.00000 0.38672 40 A24 -0.00799 0.00142 -0.00111 0.38705 41 A25 0.11594 -0.11333 0.00000 0.40583 42 A26 0.04997 -0.04091 -0.00725 0.45317 43 A27 -0.01240 0.02252 0.000001000.00000 44 A28 -0.02346 0.02365 0.000001000.00000 45 A29 -0.02250 0.01950 0.000001000.00000 46 A30 -0.01587 0.01012 0.000001000.00000 47 D1 0.06135 -0.05296 0.000001000.00000 48 D2 0.05928 -0.05280 0.000001000.00000 49 D3 0.11619 -0.09481 0.000001000.00000 50 D4 0.11412 -0.09465 0.000001000.00000 51 D5 -0.06018 0.05634 0.000001000.00000 52 D6 -0.06225 0.05650 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00280 -0.00507 0.000001000.00000 55 D9 0.01023 -0.00922 0.000001000.00000 56 D10 -0.01023 0.00922 0.000001000.00000 57 D11 -0.00743 0.00416 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00280 0.00507 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00743 -0.00416 0.000001000.00000 62 D16 0.05939 -0.06121 0.000001000.00000 63 D17 0.11340 -0.09430 0.000001000.00000 64 D18 -0.06156 0.04691 0.000001000.00000 65 D19 0.05915 -0.06016 0.000001000.00000 66 D20 0.11317 -0.09325 0.000001000.00000 67 D21 -0.06179 0.04796 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00356 -0.00421 0.000001000.00000 70 D24 0.01139 -0.00541 0.000001000.00000 71 D25 -0.01139 0.00541 0.000001000.00000 72 D26 -0.00783 0.00120 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00356 0.00421 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00783 -0.00120 0.000001000.00000 77 D31 -0.05939 0.06121 0.000001000.00000 78 D32 -0.05915 0.06016 0.000001000.00000 79 D33 0.06156 -0.04691 0.000001000.00000 80 D34 0.06179 -0.04796 0.000001000.00000 81 D35 -0.11340 0.09430 0.000001000.00000 82 D36 -0.11317 0.09325 0.000001000.00000 83 D37 -0.06135 0.05296 0.000001000.00000 84 D38 0.06018 -0.05634 0.000001000.00000 85 D39 -0.11619 0.09481 0.000001000.00000 86 D40 -0.05928 0.05280 0.000001000.00000 87 D41 0.06225 -0.05650 0.000001000.00000 88 D42 -0.11412 0.09465 0.000001000.00000 RFO step: Lambda0=1.913466812D-05 Lambda=-5.76078708D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04788187 RMS(Int)= 0.00216882 Iteration 2 RMS(Cart)= 0.00324924 RMS(Int)= 0.00043939 Iteration 3 RMS(Cart)= 0.00000846 RMS(Int)= 0.00043935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043935 ClnCor: largest displacement from symmetrization is 2.08D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60905 -0.00365 0.00000 -0.00383 -0.00382 2.60523 R2 4.25935 -0.00361 0.00000 -0.14462 -0.14457 4.11478 R3 2.02905 -0.00084 0.00000 -0.00129 -0.00129 2.02776 R4 2.03026 -0.00095 0.00000 -0.00153 -0.00153 2.02873 R5 2.59968 -0.00306 0.00000 0.00179 0.00178 2.60146 R6 2.03477 -0.00078 0.00000 -0.00092 -0.00092 2.03385 R7 4.31327 -0.00333 0.00000 -0.21244 -0.21248 4.10079 R8 2.02935 -0.00063 0.00000 -0.00207 -0.00207 2.02728 R9 2.03123 -0.00093 0.00000 -0.00328 -0.00328 2.02795 R10 2.59968 -0.00306 0.00000 0.00179 0.00178 2.60146 R11 2.03123 -0.00093 0.00000 -0.00328 -0.00328 2.02795 R12 2.02935 -0.00063 0.00000 -0.00207 -0.00207 2.02728 R13 2.60905 -0.00365 0.00000 -0.00383 -0.00382 2.60523 R14 2.03477 -0.00078 0.00000 -0.00092 -0.00092 2.03385 R15 2.03026 -0.00095 0.00000 -0.00153 -0.00153 2.02873 R16 2.02905 -0.00084 0.00000 -0.00129 -0.00129 2.02776 A1 1.74540 0.00175 0.00000 0.05157 0.05135 1.79676 A2 2.10295 -0.00030 0.00000 -0.00578 -0.00704 2.09591 A3 2.08868 -0.00046 0.00000 -0.01075 -0.01184 2.07683 A4 1.74637 0.00023 0.00000 0.01016 0.01014 1.75651 A5 1.56509 -0.00009 0.00000 0.00881 0.00911 1.57419 A6 2.02176 -0.00002 0.00000 -0.01227 -0.01289 2.00886 A7 2.14209 -0.00129 0.00000 -0.01769 -0.01884 2.12326 A8 2.05461 0.00035 0.00000 0.00029 -0.00075 2.05386 A9 2.05660 0.00037 0.00000 -0.00156 -0.00257 2.05403 A10 1.73552 0.00165 0.00000 0.06451 0.06433 1.79985 A11 2.10307 -0.00004 0.00000 -0.00312 -0.00285 2.10022 A12 2.09117 -0.00038 0.00000 -0.00970 -0.00945 2.08171 A13 1.77574 -0.00109 0.00000 -0.02901 -0.02901 1.74673 A14 1.57578 -0.00141 0.00000 -0.02370 -0.02350 1.55228 A15 2.00684 0.00073 0.00000 0.00609 0.00550 2.01234 A16 1.73552 0.00165 0.00000 0.06451 0.06433 1.79985 A17 1.57578 -0.00141 0.00000 -0.02370 -0.02350 1.55228 A18 1.77574 -0.00109 0.00000 -0.02901 -0.02901 1.74673 A19 2.09117 -0.00038 0.00000 -0.00970 -0.00945 2.08171 A20 2.10307 -0.00004 0.00000 -0.00312 -0.00285 2.10022 A21 2.00684 0.00073 0.00000 0.00609 0.00550 2.01234 A22 2.14209 -0.00129 0.00000 -0.01769 -0.01884 2.12326 A23 2.05660 0.00037 0.00000 -0.00156 -0.00257 2.05403 A24 2.05461 0.00035 0.00000 0.00029 -0.00075 2.05386 A25 1.74540 0.00175 0.00000 0.05157 0.05135 1.79676 A26 1.56509 -0.00009 0.00000 0.00881 0.00911 1.57419 A27 1.74637 0.00023 0.00000 0.01016 0.01014 1.75651 A28 2.08868 -0.00046 0.00000 -0.01075 -0.01184 2.07683 A29 2.10295 -0.00030 0.00000 -0.00578 -0.00704 2.09591 A30 2.02176 -0.00002 0.00000 -0.01227 -0.01289 2.00886 D1 1.25420 -0.00284 0.00000 -0.11169 -0.11181 1.14239 D2 -1.62125 -0.00039 0.00000 -0.02889 -0.02902 -1.65027 D3 3.13988 -0.00148 0.00000 -0.06659 -0.06681 3.07306 D4 0.26443 0.00097 0.00000 0.01621 0.01597 0.28040 D5 -0.41057 -0.00366 0.00000 -0.14992 -0.14960 -0.56017 D6 2.99717 -0.00121 0.00000 -0.06712 -0.06681 2.93036 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09634 0.00032 0.00000 0.00427 0.00409 -2.09225 D9 2.15864 0.00033 0.00000 0.01423 0.01451 2.17315 D10 -2.15864 -0.00033 0.00000 -0.01423 -0.01451 -2.17315 D11 2.02821 -0.00002 0.00000 -0.00996 -0.01042 2.01779 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09634 -0.00032 0.00000 -0.00427 -0.00409 2.09225 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02821 0.00002 0.00000 0.00996 0.01042 -2.01779 D16 -1.24907 0.00289 0.00000 0.10490 0.10511 -1.14396 D17 3.11923 0.00311 0.00000 0.09740 0.09732 -3.06663 D18 0.42297 0.00213 0.00000 0.11313 0.11297 0.53595 D19 1.62609 0.00044 0.00000 0.02228 0.02258 1.64867 D20 -0.28879 0.00065 0.00000 0.01477 0.01479 -0.27400 D21 -2.98505 -0.00033 0.00000 0.03051 0.03044 -2.95461 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10001 -0.00049 0.00000 -0.00787 -0.00809 2.09193 D24 -2.16519 -0.00019 0.00000 -0.01018 -0.00987 -2.17506 D25 2.16519 0.00019 0.00000 0.01018 0.00987 2.17506 D26 -2.01798 -0.00031 0.00000 0.00232 0.00178 -2.01620 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10001 0.00049 0.00000 0.00787 0.00809 -2.09193 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01798 0.00031 0.00000 -0.00232 -0.00178 2.01620 D31 1.24907 -0.00289 0.00000 -0.10490 -0.10511 1.14396 D32 -1.62609 -0.00044 0.00000 -0.02228 -0.02258 -1.64867 D33 -0.42297 -0.00213 0.00000 -0.11313 -0.11297 -0.53595 D34 2.98505 0.00033 0.00000 -0.03051 -0.03044 2.95461 D35 -3.11923 -0.00311 0.00000 -0.09740 -0.09732 3.06663 D36 0.28879 -0.00065 0.00000 -0.01477 -0.01479 0.27400 D37 -1.25420 0.00284 0.00000 0.11169 0.11181 -1.14239 D38 0.41057 0.00366 0.00000 0.14992 0.14960 0.56017 D39 -3.13988 0.00148 0.00000 0.06659 0.06681 -3.07306 D40 1.62125 0.00039 0.00000 0.02889 0.02902 1.65027 D41 -2.99717 0.00121 0.00000 0.06712 0.06681 -2.93036 D42 -0.26443 -0.00097 0.00000 -0.01621 -0.01597 -0.28040 Item Value Threshold Converged? Maximum Force 0.003657 0.000450 NO RMS Force 0.001509 0.000300 NO Maximum Displacement 0.142940 0.001800 NO RMS Displacement 0.048942 0.001200 NO Predicted change in Energy=-3.565602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187869 2.659760 0.465704 2 6 0 -1.041071 1.579815 0.385792 3 6 0 -0.656536 0.323384 0.796448 4 6 0 0.915514 -0.194092 -0.607108 5 6 0 0.983858 0.913263 -1.422104 6 6 0 1.389545 2.140518 -0.942642 7 1 0 -0.490922 3.614391 0.080647 8 1 0 -1.876401 1.651514 -0.289067 9 1 0 0.417652 0.896373 -2.337241 10 1 0 2.113454 2.176373 -0.150683 11 1 0 1.373565 3.000652 -1.584002 12 1 0 0.530760 2.697353 1.262377 13 1 0 -1.312140 -0.514987 0.661553 14 1 0 0.052857 0.226836 1.595872 15 1 0 1.596114 -0.281163 0.218023 16 1 0 0.531965 -1.122017 -0.984900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378630 0.000000 3 C 2.405762 1.376635 0.000000 4 C 3.242353 2.821493 2.170045 0.000000 5 C 2.826131 2.795196 2.821493 1.376635 0.000000 6 C 2.177449 2.826131 3.242353 2.405762 1.378630 7 H 1.073047 2.129619 3.372020 4.117719 3.424811 8 H 2.106509 1.076267 2.104838 3.361875 3.163839 9 H 3.366406 3.163839 3.361875 2.104838 1.076267 10 H 2.430984 3.254952 3.464602 2.694901 2.118477 11 H 2.599149 3.424811 4.117719 3.372020 2.129619 12 H 1.073559 2.118477 2.694901 3.464602 3.254952 13 H 3.373627 2.130192 1.072791 2.583587 3.413669 14 H 2.693390 2.119322 1.073144 2.403015 3.232047 15 H 3.448618 3.232047 2.403015 1.073144 2.119322 16 H 4.113909 3.413669 2.583587 1.072791 2.130192 6 7 8 9 10 6 C 0.000000 7 H 2.599149 0.000000 8 H 3.366406 2.430869 0.000000 9 H 2.106509 3.749574 3.166692 0.000000 10 H 1.073559 2.983988 4.026608 3.048800 0.000000 11 H 1.073047 2.573722 3.749574 2.430869 1.811430 12 H 2.430984 1.811430 3.048800 4.026608 2.184737 13 H 4.113909 4.250131 2.432241 3.738568 4.431460 14 H 3.448618 3.750617 3.050367 4.006337 3.331247 15 H 2.693390 4.421530 4.006337 3.050367 2.538319 16 H 3.373627 4.961375 3.738568 2.432241 3.751853 11 12 13 14 15 11 H 0.000000 12 H 2.983988 0.000000 13 H 4.961375 3.751853 0.000000 14 H 4.421530 2.538319 1.812863 0.000000 15 H 3.750617 3.331247 2.951158 2.130299 0.000000 16 H 4.250131 4.431460 2.545588 2.951158 1.812863 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372971 1.158088 1.088725 2 6 0 -0.372971 -0.185496 1.397598 3 6 0 0.692968 -0.998634 1.085022 4 6 0 0.692968 -0.998634 -1.085022 5 6 0 -0.372971 -0.185496 -1.397598 6 6 0 -0.372971 1.158088 -1.088725 7 1 0 -1.241964 1.755603 1.286861 8 1 0 -1.323080 -0.655754 1.583346 9 1 0 -1.323080 -0.655754 -1.583346 10 1 0 0.557902 1.692869 -1.092369 11 1 0 -1.241964 1.755603 -1.286861 12 1 0 0.557902 1.692869 1.092369 13 1 0 0.642922 -2.053678 1.272794 14 1 0 1.682064 -0.582781 1.065149 15 1 0 1.682064 -0.582781 -1.065149 16 1 0 0.642922 -2.053678 -1.272794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5534991 3.6951871 2.3607102 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4442906576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602326260 A.U. after 12 cycles Convg = 0.5770D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003802573 0.000520471 -0.002792466 2 6 -0.001202792 0.000322777 -0.000260610 3 6 0.002784425 -0.002761724 -0.002243448 4 6 -0.003194647 -0.000793574 0.003094781 5 6 -0.000073036 -0.000049108 -0.001269277 6 6 -0.002625636 0.002636465 0.002946762 7 1 -0.000347548 0.000380946 0.000311995 8 1 -0.000039038 -0.000005689 0.000181339 9 1 0.000169905 -0.000074468 -0.000005209 10 1 0.000918133 0.000152479 -0.000662288 11 1 0.000441229 0.000121302 -0.000392240 12 1 -0.000613496 0.000656650 0.000705179 13 1 -0.000928913 0.000080575 0.000925094 14 1 -0.002217478 0.000398565 0.002067846 15 1 0.002185492 -0.001050774 -0.001863209 16 1 0.000940828 -0.000534894 -0.000744246 ------------------------------------------------------------------- Cartesian Forces: Max 0.003802573 RMS 0.001545694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002367060 RMS 0.000906082 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07836 0.00578 0.01416 0.01535 0.01967 Eigenvalues --- 0.02100 0.03992 0.04401 0.04610 0.05133 Eigenvalues --- 0.05836 0.06321 0.06334 0.06423 0.06524 Eigenvalues --- 0.07365 0.07858 0.08202 0.08333 0.08515 Eigenvalues --- 0.08756 0.09659 0.11714 0.15068 0.15077 Eigenvalues --- 0.15796 0.19171 0.21809 0.34424 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34442 Eigenvalues --- 0.34505 0.34598 0.34698 0.38664 0.38672 Eigenvalues --- 0.40635 0.454811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.63585 -0.58584 -0.13942 -0.13942 0.12878 R5 A25 A1 A16 A10 1 0.12878 -0.11595 -0.11595 0.10104 0.10104 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04967 -0.13942 -0.00162 -0.07836 2 R2 -0.61481 0.63585 0.00000 0.00578 3 R3 0.00377 -0.00137 0.00000 0.01416 4 R4 0.00277 -0.00119 -0.00193 0.01535 5 R5 -0.04964 0.12878 0.00000 0.01967 6 R6 0.00001 -0.00129 -0.00082 0.02100 7 R7 0.61509 -0.58584 0.00000 0.03992 8 R8 -0.00375 0.00245 -0.00046 0.04401 9 R9 -0.00276 0.00109 0.00049 0.04610 10 R10 -0.04964 0.12878 0.00000 0.05133 11 R11 -0.00276 0.00109 0.00036 0.05836 12 R12 -0.00375 0.00245 0.00000 0.06321 13 R13 0.04967 -0.13942 0.00000 0.06334 14 R14 0.00001 -0.00129 0.00252 0.06423 15 R15 0.00277 -0.00119 0.00000 0.06524 16 R16 0.00377 -0.00137 0.00351 0.07365 17 A1 0.11681 -0.11595 0.00000 0.07858 18 A2 -0.02691 0.02296 -0.00085 0.08202 19 A3 -0.02949 0.02872 0.00000 0.08333 20 A4 -0.01211 0.02182 -0.00299 0.08515 21 A5 0.05008 -0.04123 0.00000 0.08756 22 A6 -0.01837 0.01405 -0.00018 0.09659 23 A7 -0.00003 0.00843 0.00167 0.11714 24 A8 -0.00747 0.00045 0.00016 0.15068 25 A9 0.00751 -0.00690 0.00000 0.15077 26 A10 -0.11682 0.10104 0.00000 0.15796 27 A11 0.02557 -0.02341 0.00000 0.19171 28 A12 0.02710 -0.02432 0.00315 0.21809 29 A13 0.01270 -0.02160 0.00031 0.34424 30 A14 -0.04967 0.04511 0.00000 0.34436 31 A15 0.01711 -0.00855 0.00000 0.34436 32 A16 -0.11682 0.10104 0.00010 0.34439 33 A17 -0.04967 0.04511 0.00000 0.34441 34 A18 0.01270 -0.02160 0.00000 0.34441 35 A19 0.02710 -0.02432 -0.00039 0.34442 36 A20 0.02557 -0.02341 0.00031 0.34505 37 A21 0.01711 -0.00855 0.00000 0.34598 38 A22 -0.00003 0.00843 -0.00020 0.34698 39 A23 0.00751 -0.00690 0.00000 0.38664 40 A24 -0.00747 0.00045 -0.00038 0.38672 41 A25 0.11681 -0.11595 0.00000 0.40635 42 A26 0.05008 -0.04123 0.00480 0.45481 43 A27 -0.01211 0.02182 0.000001000.00000 44 A28 -0.02949 0.02872 0.000001000.00000 45 A29 -0.02691 0.02296 0.000001000.00000 46 A30 -0.01837 0.01405 0.000001000.00000 47 D1 0.05934 -0.04414 0.000001000.00000 48 D2 0.05788 -0.04912 0.000001000.00000 49 D3 0.11420 -0.08814 0.000001000.00000 50 D4 0.11274 -0.09311 0.000001000.00000 51 D5 -0.05978 0.06423 0.000001000.00000 52 D6 -0.06124 0.05926 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00126 -0.00295 0.000001000.00000 55 D9 0.01065 -0.01069 0.000001000.00000 56 D10 -0.01065 0.01069 0.000001000.00000 57 D11 -0.00939 0.00774 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00126 0.00295 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00939 -0.00774 0.000001000.00000 62 D16 0.05934 -0.06608 0.000001000.00000 63 D17 0.11447 -0.09991 0.000001000.00000 64 D18 -0.06031 0.03970 0.000001000.00000 65 D19 0.05795 -0.05970 0.000001000.00000 66 D20 0.11307 -0.09353 0.000001000.00000 67 D21 -0.06170 0.04607 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00203 -0.00211 0.000001000.00000 70 D24 0.01091 -0.00371 0.000001000.00000 71 D25 -0.01091 0.00371 0.000001000.00000 72 D26 -0.00888 0.00160 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00203 0.00211 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00888 -0.00160 0.000001000.00000 77 D31 -0.05934 0.06608 0.000001000.00000 78 D32 -0.05795 0.05970 0.000001000.00000 79 D33 0.06031 -0.03970 0.000001000.00000 80 D34 0.06170 -0.04607 0.000001000.00000 81 D35 -0.11447 0.09991 0.000001000.00000 82 D36 -0.11307 0.09353 0.000001000.00000 83 D37 -0.05934 0.04414 0.000001000.00000 84 D38 0.05978 -0.06423 0.000001000.00000 85 D39 -0.11420 0.08814 0.000001000.00000 86 D40 -0.05788 0.04912 0.000001000.00000 87 D41 0.06124 -0.05926 0.000001000.00000 88 D42 -0.11274 0.09311 0.000001000.00000 RFO step: Lambda0=3.364767990D-05 Lambda=-7.70600568D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01166446 RMS(Int)= 0.00026073 Iteration 2 RMS(Cart)= 0.00019458 RMS(Int)= 0.00014599 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014599 ClnCor: largest displacement from symmetrization is 1.26D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60523 0.00235 0.00000 0.00229 0.00229 2.60752 R2 4.11478 -0.00237 0.00000 -0.04149 -0.04147 4.07331 R3 2.02776 0.00033 0.00000 0.00113 0.00113 2.02889 R4 2.02873 0.00014 0.00000 0.00044 0.00044 2.02918 R5 2.60146 0.00236 0.00000 0.01022 0.01021 2.61167 R6 2.03385 -0.00008 0.00000 -0.00032 -0.00032 2.03353 R7 4.10079 0.00066 0.00000 -0.05965 -0.05967 4.04112 R8 2.02728 0.00039 0.00000 0.00143 0.00143 2.02871 R9 2.02795 0.00004 0.00000 0.00010 0.00010 2.02805 R10 2.60146 0.00236 0.00000 0.01022 0.01021 2.61167 R11 2.02795 0.00004 0.00000 0.00010 0.00010 2.02805 R12 2.02728 0.00039 0.00000 0.00143 0.00143 2.02871 R13 2.60523 0.00235 0.00000 0.00229 0.00229 2.60752 R14 2.03385 -0.00008 0.00000 -0.00032 -0.00032 2.03353 R15 2.02873 0.00014 0.00000 0.00044 0.00044 2.02918 R16 2.02776 0.00033 0.00000 0.00113 0.00113 2.02889 A1 1.79676 -0.00042 0.00000 0.00153 0.00150 1.79826 A2 2.09591 -0.00012 0.00000 -0.00425 -0.00427 2.09164 A3 2.07683 0.00003 0.00000 0.00100 0.00095 2.07778 A4 1.75651 0.00008 0.00000 0.00462 0.00465 1.76116 A5 1.57419 0.00112 0.00000 0.01187 0.01186 1.58605 A6 2.00886 -0.00026 0.00000 -0.00505 -0.00513 2.00374 A7 2.12326 0.00169 0.00000 0.00731 0.00727 2.13053 A8 2.05386 -0.00086 0.00000 -0.00447 -0.00445 2.04941 A9 2.05403 -0.00072 0.00000 -0.00462 -0.00461 2.04942 A10 1.79985 -0.00102 0.00000 0.00440 0.00437 1.80422 A11 2.10022 -0.00018 0.00000 -0.00765 -0.00793 2.09229 A12 2.08171 -0.00045 0.00000 -0.00698 -0.00747 2.07424 A13 1.74673 0.00093 0.00000 0.01272 0.01281 1.75954 A14 1.55228 0.00231 0.00000 0.03556 0.03559 1.58787 A15 2.01234 -0.00031 0.00000 -0.00829 -0.00897 2.00337 A16 1.79985 -0.00102 0.00000 0.00440 0.00437 1.80422 A17 1.55228 0.00231 0.00000 0.03556 0.03559 1.58787 A18 1.74673 0.00093 0.00000 0.01272 0.01281 1.75954 A19 2.08171 -0.00045 0.00000 -0.00698 -0.00747 2.07424 A20 2.10022 -0.00018 0.00000 -0.00765 -0.00793 2.09229 A21 2.01234 -0.00031 0.00000 -0.00829 -0.00897 2.00337 A22 2.12326 0.00169 0.00000 0.00731 0.00727 2.13053 A23 2.05403 -0.00072 0.00000 -0.00462 -0.00461 2.04942 A24 2.05386 -0.00086 0.00000 -0.00447 -0.00445 2.04941 A25 1.79676 -0.00042 0.00000 0.00153 0.00150 1.79826 A26 1.57419 0.00112 0.00000 0.01187 0.01186 1.58605 A27 1.75651 0.00008 0.00000 0.00462 0.00465 1.76116 A28 2.07683 0.00003 0.00000 0.00100 0.00095 2.07778 A29 2.09591 -0.00012 0.00000 -0.00425 -0.00427 2.09164 A30 2.00886 -0.00026 0.00000 -0.00505 -0.00513 2.00374 D1 1.14239 0.00073 0.00000 -0.01078 -0.01080 1.13159 D2 -1.65027 0.00055 0.00000 -0.00403 -0.00403 -1.65430 D3 3.07306 0.00049 0.00000 -0.00592 -0.00594 3.06712 D4 0.28040 0.00030 0.00000 0.00084 0.00083 0.28123 D5 -0.56017 -0.00035 0.00000 -0.02604 -0.02604 -0.58620 D6 2.93036 -0.00054 0.00000 -0.01928 -0.01927 2.91109 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09225 -0.00027 0.00000 -0.00442 -0.00442 -2.09667 D9 2.17315 -0.00026 0.00000 -0.00218 -0.00220 2.17095 D10 -2.17315 0.00026 0.00000 0.00218 0.00220 -2.17095 D11 2.01779 -0.00002 0.00000 -0.00224 -0.00222 2.01556 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09225 0.00027 0.00000 0.00442 0.00442 2.09667 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01779 0.00002 0.00000 0.00224 0.00222 -2.01556 D16 -1.14396 -0.00043 0.00000 0.00934 0.00938 -1.13458 D17 -3.06663 -0.00078 0.00000 -0.00610 -0.00597 -3.07260 D18 0.53595 0.00158 0.00000 0.05198 0.05184 0.58779 D19 1.64867 -0.00027 0.00000 0.00262 0.00264 1.65131 D20 -0.27400 -0.00062 0.00000 -0.01283 -0.01271 -0.28671 D21 -2.95461 0.00174 0.00000 0.04525 0.04510 -2.90951 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09193 0.00002 0.00000 0.00247 0.00250 2.09443 D24 -2.17506 0.00020 0.00000 0.00155 0.00172 -2.17334 D25 2.17506 -0.00020 0.00000 -0.00155 -0.00172 2.17334 D26 -2.01620 -0.00018 0.00000 0.00092 0.00078 -2.01541 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09193 -0.00002 0.00000 -0.00247 -0.00250 -2.09443 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01620 0.00018 0.00000 -0.00092 -0.00078 2.01541 D31 1.14396 0.00043 0.00000 -0.00934 -0.00938 1.13458 D32 -1.64867 0.00027 0.00000 -0.00262 -0.00264 -1.65131 D33 -0.53595 -0.00158 0.00000 -0.05198 -0.05184 -0.58779 D34 2.95461 -0.00174 0.00000 -0.04525 -0.04510 2.90951 D35 3.06663 0.00078 0.00000 0.00610 0.00597 3.07260 D36 0.27400 0.00062 0.00000 0.01283 0.01271 0.28671 D37 -1.14239 -0.00073 0.00000 0.01078 0.01080 -1.13159 D38 0.56017 0.00035 0.00000 0.02604 0.02604 0.58620 D39 -3.07306 -0.00049 0.00000 0.00592 0.00594 -3.06712 D40 1.65027 -0.00055 0.00000 0.00403 0.00403 1.65430 D41 -2.93036 0.00054 0.00000 0.01928 0.01927 -2.91109 D42 -0.28040 -0.00030 0.00000 -0.00084 -0.00083 -0.28123 Item Value Threshold Converged? Maximum Force 0.002367 0.000450 NO RMS Force 0.000906 0.000300 NO Maximum Displacement 0.037810 0.001800 NO RMS Displacement 0.011665 0.001200 NO Predicted change in Energy=-3.740148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179021 2.661569 0.457983 2 6 0 -1.030749 1.578465 0.384432 3 6 0 -0.646013 0.313700 0.787393 4 6 0 0.903161 -0.196246 -0.595739 5 6 0 0.981606 0.916052 -1.412237 6 6 0 1.382496 2.147560 -0.936169 7 1 0 -0.490817 3.613614 0.071840 8 1 0 -1.868126 1.651222 -0.287496 9 1 0 0.418612 0.898489 -2.329140 10 1 0 2.117250 2.190292 -0.154283 11 1 0 1.365038 3.002716 -1.585103 12 1 0 0.532007 2.712111 1.261052 13 1 0 -1.314523 -0.515951 0.655937 14 1 0 0.033608 0.217514 1.612391 15 1 0 1.609327 -0.301171 0.205559 16 1 0 0.526487 -1.121962 -0.987753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379842 0.000000 3 C 2.416419 1.382039 0.000000 4 C 3.232423 2.801847 2.138466 0.000000 5 C 2.809200 2.777838 2.801847 1.382039 0.000000 6 C 2.155505 2.809200 3.232423 2.416419 1.379842 7 H 1.073644 2.128630 3.380167 4.111432 3.412822 8 H 2.104666 1.076096 2.106635 3.344874 3.150633 9 H 3.351667 3.150633 3.344874 2.106635 1.076096 10 H 2.422773 3.251836 3.470442 2.713754 2.120335 11 H 2.583545 3.412822 4.111432 3.380167 2.128630 12 H 1.073794 2.120335 2.713754 3.470442 3.251836 13 H 3.380116 2.130920 1.073549 2.566520 3.405904 14 H 2.711323 2.119653 1.073199 2.408974 3.245771 15 H 3.469832 3.245771 2.408974 1.073199 2.119653 16 H 4.111326 3.405904 2.566520 1.073549 2.130920 6 7 8 9 10 6 C 0.000000 7 H 2.583545 0.000000 8 H 3.351667 2.424270 0.000000 9 H 2.104666 3.736800 3.156595 0.000000 10 H 1.073794 2.979764 4.023874 3.046987 0.000000 11 H 1.073644 2.561808 3.736800 2.424270 1.809171 12 H 2.422773 1.809171 3.046987 4.023874 2.188256 13 H 4.111326 4.251230 2.427586 3.730292 4.444915 14 H 3.469832 3.765875 3.046585 4.018410 3.369651 15 H 2.711323 4.444550 4.018410 3.046585 2.568045 16 H 3.380116 4.958157 3.730292 2.427586 3.767787 11 12 13 14 15 11 H 0.000000 12 H 2.979764 0.000000 13 H 4.958157 3.767787 0.000000 14 H 4.444550 2.568045 1.808379 0.000000 15 H 3.765875 3.369651 2.966120 2.175109 0.000000 16 H 4.251230 4.444915 2.541316 2.966120 1.808379 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177613 1.208126 1.077753 2 6 0 -0.412076 0.000068 1.388919 3 6 0 0.177613 -1.208278 1.069233 4 6 0 0.177613 -1.208278 -1.069233 5 6 0 -0.412076 0.000068 -1.388919 6 6 0 0.177613 1.208126 -1.077753 7 1 0 -0.343047 2.124835 1.280904 8 1 0 -1.471376 -0.000139 1.578297 9 1 0 -1.471376 -0.000139 -1.578297 10 1 0 1.248519 1.285113 -1.094128 11 1 0 -0.343047 2.124835 -1.280904 12 1 0 1.248519 1.285113 1.094128 13 1 0 -0.341057 -2.126383 1.270658 14 1 0 1.248057 -1.282923 1.087554 15 1 0 1.248057 -1.282923 -1.087554 16 1 0 -0.341057 -2.126383 -1.270658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5272717 3.7520408 2.3735392 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7055624129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602765376 A.U. after 14 cycles Convg = 0.1361D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000681738 -0.001317468 0.000483214 2 6 -0.001603887 0.001851817 0.000812527 3 6 0.002557202 -0.000463590 -0.001813952 4 6 -0.001986884 0.001032201 0.002243095 5 6 0.001480788 0.000836425 -0.001941530 6 6 0.000031453 -0.001552231 -0.000153536 7 1 -0.000262998 -0.000007632 0.000059849 8 1 0.000197632 -0.000155470 -0.000654744 9 1 -0.000677084 0.000132463 0.000126219 10 1 0.000103789 -0.000013051 0.000152045 11 1 0.000066494 -0.000116092 -0.000234327 12 1 0.000132825 -0.000022609 0.000126122 13 1 -0.000629066 0.000295048 0.000343015 14 1 -0.000236054 -0.000006924 0.001113667 15 1 0.001052942 -0.000431227 -0.000037173 16 1 0.000454585 -0.000061661 -0.000624490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002557202 RMS 0.000949468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001280494 RMS 0.000414088 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08266 0.00583 0.01406 0.01411 0.01970 Eigenvalues --- 0.02173 0.04033 0.04481 0.04555 0.05229 Eigenvalues --- 0.05839 0.06298 0.06357 0.06387 0.06569 Eigenvalues --- 0.07133 0.07853 0.08153 0.08292 0.08325 Eigenvalues --- 0.08700 0.09711 0.11783 0.15051 0.15065 Eigenvalues --- 0.15852 0.19259 0.22084 0.34422 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34450 Eigenvalues --- 0.34504 0.34598 0.34704 0.38589 0.38676 Eigenvalues --- 0.40640 0.455371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.61912 -0.59392 0.14072 0.14072 -0.13163 R5 A16 A10 A25 A1 1 -0.13163 -0.10824 -0.10824 0.10601 0.10601 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04925 0.14072 -0.00180 -0.08266 2 R2 -0.61854 -0.59392 0.00000 0.00583 3 R3 0.00363 0.00078 0.00000 0.01406 4 R4 0.00263 0.00023 -0.00096 0.01411 5 R5 -0.04975 -0.13163 0.00000 0.01970 6 R6 -0.00011 0.00025 -0.00036 0.02173 7 R7 0.61250 0.61912 0.00000 0.04033 8 R8 -0.00389 -0.00326 0.00065 0.04481 9 R9 -0.00290 -0.00391 0.00026 0.04555 10 R10 -0.04975 -0.13163 0.00000 0.05229 11 R11 -0.00290 -0.00391 0.00003 0.05839 12 R12 -0.00389 -0.00326 0.00000 0.06298 13 R13 0.04925 0.14072 0.00087 0.06357 14 R14 -0.00011 0.00025 0.00000 0.06387 15 R15 0.00263 0.00023 0.00000 0.06569 16 R16 0.00363 0.00078 0.00096 0.07133 17 A1 0.11739 0.10601 0.00000 0.07853 18 A2 -0.02752 -0.01841 -0.00028 0.08153 19 A3 -0.03117 -0.02888 0.00000 0.08292 20 A4 -0.01179 -0.02459 0.00073 0.08325 21 A5 0.04902 0.03332 0.00000 0.08700 22 A6 -0.01904 -0.01095 0.00011 0.09711 23 A7 -0.00025 -0.00214 -0.00013 0.11783 24 A8 -0.00731 -0.00150 -0.00002 0.15051 25 A9 0.00718 0.00602 0.00000 0.15065 26 A10 -0.11598 -0.10824 0.00000 0.15852 27 A11 0.02816 0.03377 0.00000 0.19259 28 A12 0.03170 0.03142 -0.00209 0.22084 29 A13 0.01074 0.01285 0.00051 0.34422 30 A14 -0.05030 -0.06527 0.00000 0.34436 31 A15 0.01930 0.01565 0.00000 0.34436 32 A16 -0.11598 -0.10824 0.00014 0.34439 33 A17 -0.05030 -0.06527 0.00000 0.34441 34 A18 0.01074 0.01285 0.00000 0.34441 35 A19 0.03170 0.03142 0.00069 0.34450 36 A20 0.02816 0.03377 0.00038 0.34504 37 A21 0.01930 0.01565 0.00000 0.34598 38 A22 -0.00025 -0.00214 0.00067 0.34704 39 A23 0.00718 0.00602 0.00000 0.38589 40 A24 -0.00731 -0.00150 -0.00128 0.38676 41 A25 0.11739 0.10601 0.00000 0.40640 42 A26 0.04902 0.03332 -0.00078 0.45537 43 A27 -0.01179 -0.02459 0.000001000.00000 44 A28 -0.03117 -0.02888 0.000001000.00000 45 A29 -0.02752 -0.01841 0.000001000.00000 46 A30 -0.01904 -0.01095 0.000001000.00000 47 D1 0.05711 0.05719 0.000001000.00000 48 D2 0.05692 0.04841 0.000001000.00000 49 D3 0.11207 0.09248 0.000001000.00000 50 D4 0.11188 0.08370 0.000001000.00000 51 D5 -0.06115 -0.03637 0.000001000.00000 52 D6 -0.06134 -0.04515 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00095 0.00465 0.000001000.00000 55 D9 0.01091 0.01118 0.000001000.00000 56 D10 -0.01091 -0.01118 0.000001000.00000 57 D11 -0.00996 -0.00654 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00095 -0.00465 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00996 0.00654 0.000001000.00000 62 D16 0.05989 0.05021 0.000001000.00000 63 D17 0.11509 0.09464 0.000001000.00000 64 D18 -0.05836 -0.08130 0.000001000.00000 65 D19 0.05728 0.05754 0.000001000.00000 66 D20 0.11249 0.10197 0.000001000.00000 67 D21 -0.06096 -0.07397 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00045 -0.00288 0.000001000.00000 70 D24 0.01034 0.00021 0.000001000.00000 71 D25 -0.01034 -0.00021 0.000001000.00000 72 D26 -0.00989 -0.00310 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00045 0.00288 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00989 0.00310 0.000001000.00000 77 D31 -0.05989 -0.05021 0.000001000.00000 78 D32 -0.05728 -0.05754 0.000001000.00000 79 D33 0.05836 0.08130 0.000001000.00000 80 D34 0.06096 0.07397 0.000001000.00000 81 D35 -0.11509 -0.09464 0.000001000.00000 82 D36 -0.11249 -0.10197 0.000001000.00000 83 D37 -0.05711 -0.05719 0.000001000.00000 84 D38 0.06115 0.03637 0.000001000.00000 85 D39 -0.11207 -0.09248 0.000001000.00000 86 D40 -0.05692 -0.04841 0.000001000.00000 87 D41 0.06134 0.04515 0.000001000.00000 88 D42 -0.11188 -0.08370 0.000001000.00000 RFO step: Lambda0=3.912590566D-05 Lambda=-1.43507873D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00610980 RMS(Int)= 0.00005113 Iteration 2 RMS(Cart)= 0.00004404 RMS(Int)= 0.00003041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003041 ClnCor: largest displacement from symmetrization is 1.63D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60752 -0.00128 0.00000 0.00141 0.00141 2.60894 R2 4.07331 0.00108 0.00000 -0.03168 -0.03167 4.04165 R3 2.02889 0.00005 0.00000 0.00039 0.00039 2.02929 R4 2.02918 0.00018 0.00000 0.00090 0.00090 2.03007 R5 2.61167 0.00045 0.00000 -0.00131 -0.00131 2.61036 R6 2.03353 0.00024 0.00000 0.00113 0.00113 2.03466 R7 4.04112 -0.00035 0.00000 0.00605 0.00605 4.04716 R8 2.02871 0.00012 0.00000 0.00047 0.00047 2.02919 R9 2.02805 0.00071 0.00000 0.00270 0.00270 2.03076 R10 2.61167 0.00045 0.00000 -0.00131 -0.00131 2.61036 R11 2.02805 0.00071 0.00000 0.00270 0.00270 2.03076 R12 2.02871 0.00012 0.00000 0.00047 0.00047 2.02919 R13 2.60752 -0.00128 0.00000 0.00141 0.00141 2.60894 R14 2.03353 0.00024 0.00000 0.00113 0.00113 2.03466 R15 2.02918 0.00018 0.00000 0.00090 0.00090 2.03007 R16 2.02889 0.00005 0.00000 0.00039 0.00039 2.02929 A1 1.79826 0.00023 0.00000 0.00974 0.00977 1.80803 A2 2.09164 -0.00019 0.00000 -0.00409 -0.00414 2.08750 A3 2.07778 0.00003 0.00000 -0.00143 -0.00150 2.07628 A4 1.76116 -0.00002 0.00000 0.00138 0.00137 1.76253 A5 1.58605 -0.00001 0.00000 0.00448 0.00448 1.59053 A6 2.00374 0.00007 0.00000 -0.00221 -0.00224 2.00149 A7 2.13053 -0.00117 0.00000 -0.00833 -0.00838 2.12215 A8 2.04941 0.00053 0.00000 0.00108 0.00100 2.05040 A9 2.04942 0.00052 0.00000 0.00078 0.00071 2.05013 A10 1.80422 0.00035 0.00000 0.00256 0.00259 1.80682 A11 2.09229 -0.00047 0.00000 -0.00695 -0.00699 2.08531 A12 2.07424 -0.00005 0.00000 0.00058 0.00051 2.07476 A13 1.75954 0.00022 0.00000 0.00446 0.00446 1.76400 A14 1.58787 0.00050 0.00000 0.01123 0.01120 1.59907 A15 2.00337 0.00000 0.00000 -0.00233 -0.00240 2.00097 A16 1.80422 0.00035 0.00000 0.00256 0.00259 1.80682 A17 1.58787 0.00050 0.00000 0.01123 0.01120 1.59907 A18 1.75954 0.00022 0.00000 0.00446 0.00446 1.76400 A19 2.07424 -0.00005 0.00000 0.00058 0.00051 2.07476 A20 2.09229 -0.00047 0.00000 -0.00695 -0.00699 2.08531 A21 2.00337 0.00000 0.00000 -0.00233 -0.00240 2.00097 A22 2.13053 -0.00117 0.00000 -0.00833 -0.00838 2.12215 A23 2.04942 0.00052 0.00000 0.00078 0.00071 2.05013 A24 2.04941 0.00053 0.00000 0.00108 0.00100 2.05040 A25 1.79826 0.00023 0.00000 0.00974 0.00977 1.80803 A26 1.58605 -0.00001 0.00000 0.00448 0.00448 1.59053 A27 1.76116 -0.00002 0.00000 0.00138 0.00137 1.76253 A28 2.07778 0.00003 0.00000 -0.00143 -0.00150 2.07628 A29 2.09164 -0.00019 0.00000 -0.00409 -0.00414 2.08750 A30 2.00374 0.00007 0.00000 -0.00221 -0.00224 2.00149 D1 1.13159 0.00000 0.00000 -0.00655 -0.00652 1.12507 D2 -1.65430 0.00029 0.00000 0.01381 0.01382 -1.64048 D3 3.06712 0.00004 0.00000 0.00010 0.00010 3.06722 D4 0.28123 0.00033 0.00000 0.02046 0.02044 0.30167 D5 -0.58620 -0.00014 0.00000 -0.01722 -0.01720 -0.60340 D6 2.91109 0.00015 0.00000 0.00314 0.00315 2.91424 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09667 -0.00006 0.00000 -0.00124 -0.00126 -2.09793 D9 2.17095 -0.00013 0.00000 -0.00011 -0.00011 2.17084 D10 -2.17095 0.00013 0.00000 0.00011 0.00011 -2.17084 D11 2.01556 0.00007 0.00000 -0.00113 -0.00115 2.01441 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09667 0.00006 0.00000 0.00124 0.00126 2.09793 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01556 -0.00007 0.00000 0.00113 0.00115 -2.01441 D16 -1.13458 -0.00007 0.00000 0.01013 0.01013 -1.12445 D17 -3.07260 -0.00037 0.00000 0.00607 0.00608 -3.06652 D18 0.58779 0.00072 0.00000 0.02517 0.02516 0.61295 D19 1.65131 -0.00036 0.00000 -0.01017 -0.01016 1.64115 D20 -0.28671 -0.00066 0.00000 -0.01423 -0.01421 -0.30092 D21 -2.90951 0.00043 0.00000 0.00487 0.00487 -2.90464 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09443 0.00015 0.00000 0.00420 0.00421 2.09864 D24 -2.17334 0.00028 0.00000 0.00477 0.00479 -2.16855 D25 2.17334 -0.00028 0.00000 -0.00477 -0.00479 2.16855 D26 -2.01541 -0.00014 0.00000 -0.00057 -0.00058 -2.01600 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09443 -0.00015 0.00000 -0.00420 -0.00421 -2.09864 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01541 0.00014 0.00000 0.00057 0.00058 2.01600 D31 1.13458 0.00007 0.00000 -0.01013 -0.01013 1.12445 D32 -1.65131 0.00036 0.00000 0.01017 0.01016 -1.64115 D33 -0.58779 -0.00072 0.00000 -0.02517 -0.02516 -0.61295 D34 2.90951 -0.00043 0.00000 -0.00487 -0.00487 2.90464 D35 3.07260 0.00037 0.00000 -0.00607 -0.00608 3.06652 D36 0.28671 0.00066 0.00000 0.01423 0.01421 0.30092 D37 -1.13159 0.00000 0.00000 0.00655 0.00652 -1.12507 D38 0.58620 0.00014 0.00000 0.01722 0.01720 0.60340 D39 -3.06712 -0.00004 0.00000 -0.00010 -0.00010 -3.06722 D40 1.65430 -0.00029 0.00000 -0.01381 -0.01382 1.64048 D41 -2.91109 -0.00015 0.00000 -0.00314 -0.00315 -2.91424 D42 -0.28123 -0.00033 0.00000 -0.02046 -0.02044 -0.30167 Item Value Threshold Converged? Maximum Force 0.001280 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.021959 0.001800 NO RMS Displacement 0.006112 0.001200 NO Predicted change in Energy=-5.230573D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173745 2.656878 0.452666 2 6 0 -1.034806 1.579707 0.387036 3 6 0 -0.645708 0.316744 0.789085 4 6 0 0.905783 -0.193965 -0.596116 5 6 0 0.984677 0.914948 -1.415996 6 6 0 1.375631 2.146865 -0.930647 7 1 0 -0.485846 3.609728 0.068181 8 1 0 -1.867821 1.650173 -0.291487 9 1 0 0.414495 0.898896 -2.329182 10 1 0 2.114149 2.188543 -0.151605 11 1 0 1.360020 3.002119 -1.579844 12 1 0 0.534066 2.708664 1.259123 13 1 0 -1.318571 -0.509923 0.658997 14 1 0 0.025434 0.221379 1.622933 15 1 0 1.620947 -0.303821 0.198429 16 1 0 0.531639 -1.118962 -0.992906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380590 0.000000 3 C 2.410841 1.381345 0.000000 4 C 3.223761 2.806846 2.141666 0.000000 5 C 2.805025 2.787676 2.806846 1.381345 0.000000 6 C 2.138747 2.805025 3.223761 2.410841 1.380590 7 H 1.073853 2.126973 3.374760 4.104389 3.409848 8 H 2.106445 1.076695 2.106947 3.344626 3.153065 9 H 3.342934 3.153065 3.344626 2.106947 1.076695 10 H 2.412249 3.252189 3.464873 2.708152 2.120481 11 H 2.569577 3.409848 4.104389 3.374760 2.126973 12 H 1.074268 2.120481 2.708152 3.464873 3.252189 13 H 3.373696 2.126273 1.073800 2.573498 3.411862 14 H 2.709401 2.120520 1.074630 2.423160 3.261330 15 H 3.471498 3.261330 2.423160 1.074630 2.120520 16 H 4.104171 3.411862 2.573498 1.073800 2.126273 6 7 8 9 10 6 C 0.000000 7 H 2.569577 0.000000 8 H 3.342934 2.424679 0.000000 9 H 2.106445 3.729152 3.150490 0.000000 10 H 1.074268 2.971203 4.020634 3.048583 0.000000 11 H 1.073853 2.548018 3.729152 2.424679 1.808447 12 H 2.412249 1.808447 3.048583 4.020634 2.181134 13 H 4.104171 4.244293 2.423038 3.730618 4.440987 14 H 3.471498 3.762921 3.048093 4.028600 3.373641 15 H 2.709401 4.446506 4.028600 3.048093 2.564694 16 H 3.373696 4.951939 3.730618 2.423038 3.761877 11 12 13 14 15 11 H 0.000000 12 H 2.971203 0.000000 13 H 4.951939 3.761877 0.000000 14 H 4.446506 2.564694 1.808404 0.000000 15 H 3.762921 3.373641 2.982511 2.202433 0.000000 16 H 4.244293 4.440987 2.554015 2.982511 1.808404 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690203 1.003912 1.069373 2 6 0 -0.370593 0.182045 1.393838 3 6 0 -0.370593 -1.161005 1.070833 4 6 0 -0.370593 -1.161005 -1.070833 5 6 0 -0.370593 0.182045 -1.393838 6 6 0 0.690203 1.003912 -1.069373 7 1 0 0.627920 2.056245 1.274009 8 1 0 -1.323584 0.649135 1.575245 9 1 0 -1.323584 0.649135 -1.575245 10 1 0 1.685840 0.601035 -1.090567 11 1 0 0.627920 2.056245 -1.274009 12 1 0 1.685840 0.601035 1.090567 13 1 0 -1.241681 -1.754083 1.277007 14 1 0 0.557406 -1.702045 1.101216 15 1 0 0.557406 -1.702045 -1.101216 16 1 0 -1.241681 -1.754083 -1.277007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5413820 3.7505544 2.3779821 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8034860430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602778136 A.U. after 12 cycles Convg = 0.8611D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211365 0.001053720 0.000109447 2 6 0.000315891 -0.000319824 -0.000992560 3 6 0.000026120 -0.000766697 0.000289205 4 6 0.000004825 -0.000759688 0.000308217 5 6 -0.001056303 0.000131865 0.000232561 6 6 0.000456140 0.000973146 -0.000109094 7 1 -0.000033696 0.000160998 0.000130329 8 1 0.000257165 -0.000011074 0.000075062 9 1 0.000053759 0.000055882 0.000256667 10 1 0.000104448 -0.000200470 -0.000220316 11 1 0.000179429 0.000090843 -0.000059953 12 1 -0.000280904 -0.000073623 0.000123733 13 1 0.000004982 -0.000265670 0.000121958 14 1 0.000217274 -0.000014241 -0.000498393 15 1 -0.000482745 0.000216187 0.000126598 16 1 0.000022252 -0.000271354 0.000106539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056303 RMS 0.000388546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001006241 RMS 0.000294554 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08137 0.00582 0.00711 0.01395 0.01986 Eigenvalues --- 0.02278 0.04086 0.04508 0.04887 0.05262 Eigenvalues --- 0.05825 0.06268 0.06419 0.06605 0.06838 Eigenvalues --- 0.06994 0.07851 0.08292 0.08297 0.08363 Eigenvalues --- 0.08688 0.09767 0.11872 0.14937 0.14955 Eigenvalues --- 0.15949 0.19266 0.22521 0.34420 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34481 Eigenvalues --- 0.34504 0.34598 0.34754 0.38608 0.38690 Eigenvalues --- 0.40629 0.458101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.61835 -0.58382 0.14290 0.14290 -0.13009 R5 A16 A10 D20 D36 1 -0.13009 -0.11224 -0.11224 0.10815 -0.10815 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04953 0.14290 -0.00039 -0.08137 2 R2 -0.61529 -0.58382 0.00000 0.00582 3 R3 0.00377 0.00099 -0.00015 0.00711 4 R4 0.00277 -0.00048 0.00000 0.01395 5 R5 -0.04951 -0.13009 0.00000 0.01986 6 R6 0.00000 -0.00110 -0.00033 0.02278 7 R7 0.61553 0.61835 0.00000 0.04086 8 R8 -0.00376 -0.00272 0.00011 0.04508 9 R9 -0.00276 -0.00559 -0.00072 0.04887 10 R10 -0.04951 -0.13009 0.00000 0.05262 11 R11 -0.00276 -0.00559 -0.00013 0.05825 12 R12 -0.00376 -0.00272 0.00000 0.06268 13 R13 0.04953 0.14290 0.00000 0.06419 14 R14 0.00000 -0.00110 0.00000 0.06605 15 R15 0.00277 -0.00048 -0.00074 0.06838 16 R16 0.00377 0.00099 0.00023 0.06994 17 A1 0.11667 0.09946 0.00000 0.07851 18 A2 -0.02850 -0.01625 0.00000 0.08292 19 A3 -0.03255 -0.03107 0.00025 0.08297 20 A4 -0.01111 -0.02419 0.00067 0.08363 21 A5 0.04983 0.03479 0.00000 0.08688 22 A6 -0.01965 -0.01043 0.00013 0.09767 23 A7 0.00003 0.00375 -0.00050 0.11872 24 A8 -0.00721 -0.00237 -0.00008 0.14937 25 A9 0.00720 0.00504 0.00000 0.14955 26 A10 -0.11676 -0.11224 0.00000 0.15949 27 A11 0.02876 0.03962 0.00000 0.19266 28 A12 0.03342 0.03360 0.00140 0.22521 29 A13 0.01090 0.00981 0.00010 0.34420 30 A14 -0.04988 -0.07360 0.00000 0.34436 31 A15 0.02003 0.01836 0.00000 0.34436 32 A16 -0.11676 -0.11224 0.00003 0.34438 33 A17 -0.04988 -0.07360 0.00000 0.34441 34 A18 0.01090 0.00981 0.00000 0.34441 35 A19 0.03342 0.03360 -0.00036 0.34481 36 A20 0.02876 0.03962 -0.00006 0.34504 37 A21 0.02003 0.01836 0.00000 0.34598 38 A22 0.00003 0.00375 -0.00055 0.34754 39 A23 0.00720 0.00504 0.00000 0.38608 40 A24 -0.00721 -0.00237 -0.00023 0.38690 41 A25 0.11667 0.09946 0.00000 0.40629 42 A26 0.04983 0.03479 0.00173 0.45810 43 A27 -0.01111 -0.02419 0.000001000.00000 44 A28 -0.03255 -0.03107 0.000001000.00000 45 A29 -0.02850 -0.01625 0.000001000.00000 46 A30 -0.01965 -0.01043 0.000001000.00000 47 D1 0.05894 0.06470 0.000001000.00000 48 D2 0.05740 0.04453 0.000001000.00000 49 D3 0.11352 0.09675 0.000001000.00000 50 D4 0.11198 0.07658 0.000001000.00000 51 D5 -0.05941 -0.02594 0.000001000.00000 52 D6 -0.06095 -0.04611 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00031 0.00596 0.000001000.00000 55 D9 0.01055 0.01161 0.000001000.00000 56 D10 -0.01055 -0.01161 0.000001000.00000 57 D11 -0.01023 -0.00564 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00031 -0.00596 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01023 0.00564 0.000001000.00000 62 D16 0.05878 0.04206 0.000001000.00000 63 D17 0.11323 0.08950 0.000001000.00000 64 D18 -0.05936 -0.10156 0.000001000.00000 65 D19 0.05736 0.06071 0.000001000.00000 66 D20 0.11181 0.10815 0.000001000.00000 67 D21 -0.06078 -0.08291 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00004 -0.00607 0.000001000.00000 70 D24 0.01039 -0.00295 0.000001000.00000 71 D25 -0.01039 0.00295 0.000001000.00000 72 D26 -0.01043 -0.00312 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00004 0.00607 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01043 0.00312 0.000001000.00000 77 D31 -0.05878 -0.04206 0.000001000.00000 78 D32 -0.05736 -0.06071 0.000001000.00000 79 D33 0.05936 0.10156 0.000001000.00000 80 D34 0.06078 0.08291 0.000001000.00000 81 D35 -0.11323 -0.08950 0.000001000.00000 82 D36 -0.11181 -0.10815 0.000001000.00000 83 D37 -0.05894 -0.06470 0.000001000.00000 84 D38 0.05941 0.02594 0.000001000.00000 85 D39 -0.11352 -0.09675 0.000001000.00000 86 D40 -0.05740 -0.04453 0.000001000.00000 87 D41 0.06095 0.04611 0.000001000.00000 88 D42 -0.11198 -0.07658 0.000001000.00000 RFO step: Lambda0=1.908235360D-06 Lambda=-5.27150118D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00476974 RMS(Int)= 0.00000754 Iteration 2 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 ClnCor: largest displacement from symmetrization is 2.13D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60894 0.00085 0.00000 0.00253 0.00253 2.61147 R2 4.04165 0.00001 0.00000 -0.01585 -0.01585 4.02580 R3 2.02929 0.00011 0.00000 0.00031 0.00031 2.02960 R4 2.03007 -0.00010 0.00000 -0.00032 -0.00032 2.02975 R5 2.61036 0.00077 0.00000 0.00074 0.00074 2.61110 R6 2.03466 -0.00025 0.00000 -0.00080 -0.00080 2.03386 R7 4.04716 -0.00101 0.00000 -0.01452 -0.01452 4.03264 R8 2.02919 0.00019 0.00000 0.00055 0.00055 2.02974 R9 2.03076 -0.00025 0.00000 -0.00075 -0.00075 2.03001 R10 2.61036 0.00077 0.00000 0.00074 0.00074 2.61110 R11 2.03076 -0.00025 0.00000 -0.00075 -0.00075 2.03001 R12 2.02919 0.00019 0.00000 0.00055 0.00055 2.02974 R13 2.60894 0.00085 0.00000 0.00253 0.00253 2.61147 R14 2.03466 -0.00025 0.00000 -0.00080 -0.00080 2.03386 R15 2.03007 -0.00010 0.00000 -0.00032 -0.00032 2.02975 R16 2.02929 0.00011 0.00000 0.00031 0.00031 2.02960 A1 1.80803 -0.00042 0.00000 -0.00174 -0.00174 1.80629 A2 2.08750 0.00015 0.00000 0.00045 0.00045 2.08796 A3 2.07628 -0.00017 0.00000 -0.00250 -0.00250 2.07378 A4 1.76253 0.00016 0.00000 0.00262 0.00262 1.76515 A5 1.59053 0.00038 0.00000 0.00516 0.00516 1.59568 A6 2.00149 -0.00004 0.00000 -0.00096 -0.00098 2.00052 A7 2.12215 0.00071 0.00000 0.00198 0.00198 2.12413 A8 2.05040 -0.00028 0.00000 -0.00129 -0.00129 2.04911 A9 2.05013 -0.00033 0.00000 -0.00139 -0.00139 2.04874 A10 1.80682 -0.00021 0.00000 -0.00184 -0.00184 1.80498 A11 2.08531 0.00020 0.00000 0.00177 0.00177 2.08707 A12 2.07476 0.00002 0.00000 -0.00004 -0.00004 2.07472 A13 1.76400 -0.00008 0.00000 0.00041 0.00041 1.76441 A14 1.59907 -0.00008 0.00000 -0.00191 -0.00191 1.59716 A15 2.00097 -0.00004 0.00000 -0.00008 -0.00008 2.00089 A16 1.80682 -0.00021 0.00000 -0.00184 -0.00184 1.80498 A17 1.59907 -0.00008 0.00000 -0.00191 -0.00191 1.59716 A18 1.76400 -0.00008 0.00000 0.00041 0.00041 1.76441 A19 2.07476 0.00002 0.00000 -0.00004 -0.00004 2.07472 A20 2.08531 0.00020 0.00000 0.00177 0.00177 2.08707 A21 2.00097 -0.00004 0.00000 -0.00008 -0.00008 2.00089 A22 2.12215 0.00071 0.00000 0.00198 0.00198 2.12413 A23 2.05013 -0.00033 0.00000 -0.00139 -0.00139 2.04874 A24 2.05040 -0.00028 0.00000 -0.00129 -0.00129 2.04911 A25 1.80803 -0.00042 0.00000 -0.00174 -0.00174 1.80629 A26 1.59053 0.00038 0.00000 0.00516 0.00516 1.59568 A27 1.76253 0.00016 0.00000 0.00262 0.00262 1.76515 A28 2.07628 -0.00017 0.00000 -0.00250 -0.00250 2.07378 A29 2.08750 0.00015 0.00000 0.00045 0.00045 2.08796 A30 2.00149 -0.00004 0.00000 -0.00096 -0.00098 2.00052 D1 1.12507 0.00020 0.00000 0.00267 0.00267 1.12774 D2 -1.64048 -0.00002 0.00000 0.00508 0.00508 -1.63539 D3 3.06722 0.00018 0.00000 0.00493 0.00493 3.07215 D4 0.30167 -0.00004 0.00000 0.00735 0.00735 0.30902 D5 -0.60340 0.00006 0.00000 -0.00159 -0.00159 -0.60499 D6 2.91424 -0.00016 0.00000 0.00082 0.00083 2.91507 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09793 0.00013 0.00000 0.00139 0.00139 -2.09653 D9 2.17084 0.00007 0.00000 0.00092 0.00092 2.17176 D10 -2.17084 -0.00007 0.00000 -0.00092 -0.00092 -2.17176 D11 2.01441 0.00006 0.00000 0.00047 0.00048 2.01489 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09793 -0.00013 0.00000 -0.00139 -0.00139 2.09653 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01441 -0.00006 0.00000 -0.00047 -0.00048 -2.01489 D16 -1.12445 -0.00031 0.00000 -0.00263 -0.00263 -1.12708 D17 -3.06652 -0.00016 0.00000 -0.00269 -0.00269 -3.06921 D18 0.61295 -0.00052 0.00000 -0.00602 -0.00602 0.60693 D19 1.64115 -0.00008 0.00000 -0.00502 -0.00502 1.63613 D20 -0.30092 0.00007 0.00000 -0.00508 -0.00508 -0.30600 D21 -2.90464 -0.00029 0.00000 -0.00841 -0.00841 -2.91304 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09864 -0.00004 0.00000 -0.00092 -0.00092 2.09772 D24 -2.16855 -0.00011 0.00000 -0.00139 -0.00139 -2.16994 D25 2.16855 0.00011 0.00000 0.00139 0.00139 2.16994 D26 -2.01600 0.00007 0.00000 0.00047 0.00047 -2.01553 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09864 0.00004 0.00000 0.00092 0.00092 -2.09772 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01600 -0.00007 0.00000 -0.00047 -0.00047 2.01553 D31 1.12445 0.00031 0.00000 0.00263 0.00263 1.12708 D32 -1.64115 0.00008 0.00000 0.00502 0.00502 -1.63613 D33 -0.61295 0.00052 0.00000 0.00602 0.00602 -0.60693 D34 2.90464 0.00029 0.00000 0.00841 0.00841 2.91304 D35 3.06652 0.00016 0.00000 0.00269 0.00269 3.06921 D36 0.30092 -0.00007 0.00000 0.00508 0.00508 0.30600 D37 -1.12507 -0.00020 0.00000 -0.00267 -0.00267 -1.12774 D38 0.60340 -0.00006 0.00000 0.00159 0.00159 0.60499 D39 -3.06722 -0.00018 0.00000 -0.00493 -0.00493 -3.07215 D40 1.64048 0.00002 0.00000 -0.00508 -0.00508 1.63539 D41 -2.91424 0.00016 0.00000 -0.00082 -0.00083 -2.91507 D42 -0.30167 0.00004 0.00000 -0.00735 -0.00735 -0.30902 Item Value Threshold Converged? Maximum Force 0.001006 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.017714 0.001800 NO RMS Displacement 0.004770 0.001200 NO Predicted change in Energy=-2.543378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170292 2.657518 0.449815 2 6 0 -1.030549 1.578077 0.382788 3 6 0 -0.643243 0.314715 0.786655 4 6 0 0.902682 -0.194162 -0.593577 5 6 0 0.979922 0.916284 -1.412198 6 6 0 1.373009 2.149505 -0.928074 7 1 0 -0.483925 3.611005 0.067703 8 1 0 -1.859715 1.647061 -0.299914 9 1 0 0.405121 0.901538 -2.322003 10 1 0 2.115165 2.188713 -0.152602 11 1 0 1.359918 3.004062 -1.578515 12 1 0 0.533140 2.709473 1.259860 13 1 0 -1.315958 -0.512633 0.657733 14 1 0 0.029363 0.219636 1.618844 15 1 0 1.616318 -0.302747 0.201980 16 1 0 0.529388 -1.120071 -0.989827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381929 0.000000 3 C 2.413684 1.381737 0.000000 4 C 3.220563 2.798482 2.133983 0.000000 5 C 2.796781 2.775236 2.798482 1.381737 0.000000 6 C 2.130361 2.796781 3.220563 2.413684 1.381929 7 H 1.074017 2.128586 3.377544 4.103568 3.405066 8 H 2.106482 1.076270 2.106082 3.332744 3.136040 9 H 3.331297 3.136040 3.332744 2.106082 1.076270 10 H 2.409564 3.248851 3.464518 2.709735 2.120008 11 H 2.564324 3.405066 4.103568 3.377544 2.128586 12 H 1.074099 2.120008 2.709735 3.464518 3.248851 13 H 3.377224 2.127938 1.074091 2.567015 3.405507 14 H 2.711045 2.120521 1.074234 2.414275 3.252091 15 H 3.466493 3.252091 2.414275 1.074234 2.120521 16 H 4.102720 3.405507 2.567015 1.074091 2.127938 6 7 8 9 10 6 C 0.000000 7 H 2.564324 0.000000 8 H 3.331297 2.425905 0.000000 9 H 2.106482 3.720525 3.126361 0.000000 10 H 1.074099 2.970979 4.014319 3.047518 0.000000 11 H 1.074017 2.545225 3.720525 2.425905 1.807877 12 H 2.409564 1.807877 3.047518 4.014319 2.183814 13 H 4.102720 4.247918 2.424260 3.720325 4.441454 14 H 3.466493 3.764424 3.047588 4.017021 3.371328 15 H 2.711045 4.443705 4.017021 3.047588 2.565531 16 H 3.377224 4.952602 3.720325 2.424260 3.763467 11 12 13 14 15 11 H 0.000000 12 H 2.970979 0.000000 13 H 4.952602 3.763467 0.000000 14 H 4.443705 2.565531 1.808270 0.000000 15 H 3.764424 3.371328 2.974896 2.190620 0.000000 16 H 4.247918 4.441454 2.547301 2.974896 1.808270 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178133 1.206832 1.065180 2 6 0 -0.413147 0.000121 1.387618 3 6 0 0.178133 -1.206852 1.066991 4 6 0 0.178133 -1.206852 -1.066991 5 6 0 -0.413147 0.000121 -1.387618 6 6 0 0.178133 1.206832 -1.065180 7 1 0 -0.340185 2.124345 1.272612 8 1 0 -1.475001 0.000014 1.563180 9 1 0 -1.475001 0.000014 -1.563180 10 1 0 1.249260 1.282070 -1.091907 11 1 0 -0.340185 2.124345 -1.272612 12 1 0 1.249260 1.282070 1.091907 13 1 0 -0.342045 -2.123573 1.273650 14 1 0 1.249258 -1.283459 1.095310 15 1 0 1.249258 -1.283459 -1.095310 16 1 0 -0.342045 -2.123573 -1.273650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5329632 3.7769448 2.3863818 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0061036536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602791393 A.U. after 13 cycles Convg = 0.5329D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099333 0.000005257 0.000186040 2 6 -0.000201957 -0.000292840 0.000212785 3 6 -0.000609554 0.000503409 0.000325660 4 6 0.000509343 0.000135098 -0.000673312 5 6 0.000108243 -0.000394949 -0.000064168 6 6 0.000181083 -0.000087048 -0.000064321 7 1 -0.000083762 -0.000065068 -0.000010478 8 1 -0.000134185 0.000054648 -0.000003557 9 1 0.000022204 0.000003169 -0.000143184 10 1 0.000278501 -0.000086895 -0.000058826 11 1 -0.000028145 -0.000083375 -0.000060134 12 1 -0.000098964 0.000037357 0.000278182 13 1 0.000044813 0.000067225 0.000013084 14 1 0.000067977 0.000057027 -0.000006254 15 1 0.000010470 0.000075957 0.000045089 16 1 0.000033265 0.000071026 0.000023395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673312 RMS 0.000212417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000832798 RMS 0.000163507 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08281 0.00585 0.00775 0.01398 0.01987 Eigenvalues --- 0.02137 0.04079 0.04583 0.05267 0.05576 Eigenvalues --- 0.06264 0.06395 0.06425 0.06606 0.06669 Eigenvalues --- 0.07174 0.07849 0.08181 0.08282 0.08674 Eigenvalues --- 0.08682 0.09768 0.11865 0.14929 0.14949 Eigenvalues --- 0.15928 0.19273 0.23739 0.34427 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34450 0.34490 Eigenvalues --- 0.34516 0.34598 0.34888 0.38574 0.38786 Eigenvalues --- 0.40620 0.464341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.60036 -0.59243 -0.14780 -0.14780 0.12963 R10 A10 A16 D39 D3 1 0.12963 0.11007 0.11007 0.10446 -0.10446 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04956 -0.14780 -0.00024 -0.08281 2 R2 -0.61481 0.60036 0.00000 0.00585 3 R3 0.00379 -0.00156 -0.00008 0.00775 4 R4 0.00279 -0.00086 0.00000 0.01398 5 R5 -0.04945 0.12963 0.00000 0.01987 6 R6 0.00002 0.00134 0.00020 0.02137 7 R7 0.61614 -0.59243 0.00000 0.04079 8 R8 -0.00373 0.00216 -0.00017 0.04583 9 R9 -0.00274 0.00633 0.00000 0.05267 10 R10 -0.04945 0.12963 -0.00008 0.05576 11 R11 -0.00274 0.00633 0.00000 0.06264 12 R12 -0.00373 0.00216 0.00054 0.06395 13 R13 0.04956 -0.14780 0.00000 0.06425 14 R14 0.00002 0.00134 0.00000 0.06606 15 R15 0.00279 -0.00086 -0.00010 0.06669 16 R16 0.00379 -0.00156 0.00045 0.07174 17 A1 0.11649 -0.09935 0.00000 0.07849 18 A2 -0.02882 0.01913 0.00029 0.08181 19 A3 -0.03298 0.03909 0.00000 0.08282 20 A4 -0.01094 0.01598 0.00059 0.08674 21 A5 0.05010 -0.05397 0.00000 0.08682 22 A6 -0.01996 0.01393 -0.00010 0.09768 23 A7 0.00006 -0.00084 -0.00001 0.11865 24 A8 -0.00717 0.00349 -0.00001 0.14929 25 A9 0.00720 -0.00410 0.00000 0.14949 26 A10 -0.11680 0.11007 0.00000 0.15928 27 A11 0.02862 -0.04033 0.00000 0.19273 28 A12 0.03305 -0.03034 -0.00084 0.23739 29 A13 0.01107 -0.01299 -0.00004 0.34427 30 A14 -0.04981 0.07060 0.00000 0.34436 31 A15 0.01991 -0.01588 0.00000 0.34436 32 A16 -0.11680 0.11007 0.00000 0.34441 33 A17 -0.04981 0.07060 0.00000 0.34441 34 A18 0.01107 -0.01299 -0.00011 0.34450 35 A19 0.03305 -0.03034 0.00000 0.34490 36 A20 0.02862 -0.04033 -0.00010 0.34516 37 A21 0.01991 -0.01588 0.00000 0.34598 38 A22 0.00006 -0.00084 0.00032 0.34888 39 A23 0.00720 -0.00410 0.00000 0.38574 40 A24 -0.00717 0.00349 0.00039 0.38786 41 A25 0.11649 -0.09935 0.00000 0.40620 42 A26 0.05010 -0.05397 -0.00053 0.46434 43 A27 -0.01094 0.01598 0.000001000.00000 44 A28 -0.03298 0.03909 0.000001000.00000 45 A29 -0.02882 0.01913 0.000001000.00000 46 A30 -0.01996 0.01393 0.000001000.00000 47 D1 0.05906 -0.06353 0.000001000.00000 48 D2 0.05730 -0.05838 0.000001000.00000 49 D3 0.11369 -0.10446 0.000001000.00000 50 D4 0.11193 -0.09931 0.000001000.00000 51 D5 -0.05903 0.04690 0.000001000.00000 52 D6 -0.06079 0.05205 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00017 -0.00829 0.000001000.00000 55 D9 0.01047 -0.01211 0.000001000.00000 56 D10 -0.01047 0.01211 0.000001000.00000 57 D11 -0.01030 0.00383 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00017 0.00829 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01030 -0.00383 0.000001000.00000 62 D16 0.05846 -0.04196 0.000001000.00000 63 D17 0.11302 -0.08382 0.000001000.00000 64 D18 -0.05965 0.09776 0.000001000.00000 65 D19 0.05726 -0.04555 0.000001000.00000 66 D20 0.11182 -0.08740 0.000001000.00000 67 D21 -0.06085 0.09417 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00015 0.00760 0.000001000.00000 70 D24 0.01050 0.00593 0.000001000.00000 71 D25 -0.01050 -0.00593 0.000001000.00000 72 D26 -0.01035 0.00167 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00015 -0.00760 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01035 -0.00167 0.000001000.00000 77 D31 -0.05846 0.04196 0.000001000.00000 78 D32 -0.05726 0.04555 0.000001000.00000 79 D33 0.05965 -0.09776 0.000001000.00000 80 D34 0.06085 -0.09417 0.000001000.00000 81 D35 -0.11302 0.08382 0.000001000.00000 82 D36 -0.11182 0.08740 0.000001000.00000 83 D37 -0.05906 0.06353 0.000001000.00000 84 D38 0.05903 -0.04690 0.000001000.00000 85 D39 -0.11369 0.10446 0.000001000.00000 86 D40 -0.05730 0.05838 0.000001000.00000 87 D41 0.06079 -0.05205 0.000001000.00000 88 D42 -0.11193 0.09931 0.000001000.00000 RFO step: Lambda0=6.723884699D-07 Lambda=-2.05290239D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00250568 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000038 ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61147 -0.00001 0.00000 -0.00066 -0.00066 2.61081 R2 4.02580 0.00071 0.00000 0.01514 0.01514 4.04094 R3 2.02960 -0.00003 0.00000 -0.00014 -0.00014 2.02946 R4 2.02975 0.00015 0.00000 0.00019 0.00019 2.02995 R5 2.61110 -0.00042 0.00000 -0.00038 -0.00038 2.61072 R6 2.03386 0.00011 0.00000 0.00020 0.00020 2.03405 R7 4.03264 0.00083 0.00000 0.01023 0.01023 4.04288 R8 2.02974 -0.00008 0.00000 -0.00024 -0.00024 2.02950 R9 2.03001 0.00003 0.00000 -0.00003 -0.00003 2.02998 R10 2.61110 -0.00042 0.00000 -0.00038 -0.00038 2.61072 R11 2.03001 0.00003 0.00000 -0.00003 -0.00003 2.02998 R12 2.02974 -0.00008 0.00000 -0.00024 -0.00024 2.02950 R13 2.61147 -0.00001 0.00000 -0.00066 -0.00066 2.61081 R14 2.03386 0.00011 0.00000 0.00020 0.00020 2.03405 R15 2.02975 0.00015 0.00000 0.00019 0.00019 2.02995 R16 2.02960 -0.00003 0.00000 -0.00014 -0.00014 2.02946 A1 1.80629 0.00011 0.00000 -0.00104 -0.00104 1.80525 A2 2.08796 -0.00008 0.00000 0.00005 0.00005 2.08801 A3 2.07378 -0.00007 0.00000 0.00027 0.00027 2.07405 A4 1.76515 0.00001 0.00000 -0.00053 -0.00053 1.76462 A5 1.59568 0.00011 0.00000 -0.00002 -0.00002 1.59566 A6 2.00052 0.00004 0.00000 0.00055 0.00055 2.00106 A7 2.12413 -0.00039 0.00000 -0.00023 -0.00023 2.12390 A8 2.04911 0.00018 0.00000 0.00037 0.00037 2.04948 A9 2.04874 0.00019 0.00000 0.00062 0.00062 2.04936 A10 1.80498 0.00012 0.00000 -0.00010 -0.00010 1.80488 A11 2.08707 0.00000 0.00000 0.00078 0.00078 2.08785 A12 2.07472 -0.00004 0.00000 -0.00014 -0.00014 2.07458 A13 1.76441 -0.00004 0.00000 -0.00056 -0.00056 1.76385 A14 1.59716 -0.00006 0.00000 -0.00161 -0.00161 1.59555 A15 2.00089 0.00004 0.00000 0.00047 0.00047 2.00136 A16 1.80498 0.00012 0.00000 -0.00010 -0.00010 1.80488 A17 1.59716 -0.00006 0.00000 -0.00161 -0.00161 1.59555 A18 1.76441 -0.00004 0.00000 -0.00056 -0.00056 1.76385 A19 2.07472 -0.00004 0.00000 -0.00014 -0.00014 2.07458 A20 2.08707 0.00000 0.00000 0.00078 0.00078 2.08785 A21 2.00089 0.00004 0.00000 0.00047 0.00047 2.00136 A22 2.12413 -0.00039 0.00000 -0.00023 -0.00023 2.12390 A23 2.04874 0.00019 0.00000 0.00062 0.00062 2.04936 A24 2.04911 0.00018 0.00000 0.00037 0.00037 2.04948 A25 1.80629 0.00011 0.00000 -0.00104 -0.00104 1.80525 A26 1.59568 0.00011 0.00000 -0.00002 -0.00002 1.59566 A27 1.76515 0.00001 0.00000 -0.00053 -0.00053 1.76462 A28 2.07378 -0.00007 0.00000 0.00027 0.00027 2.07405 A29 2.08796 -0.00008 0.00000 0.00005 0.00005 2.08801 A30 2.00052 0.00004 0.00000 0.00055 0.00055 2.00106 D1 1.12774 -0.00002 0.00000 0.00109 0.00109 1.12883 D2 -1.63539 -0.00001 0.00000 -0.00129 -0.00129 -1.63669 D3 3.07215 0.00002 0.00000 -0.00029 -0.00029 3.07186 D4 0.30902 0.00003 0.00000 -0.00267 -0.00267 0.30635 D5 -0.60499 -0.00019 0.00000 0.00165 0.00165 -0.60333 D6 2.91507 -0.00018 0.00000 -0.00073 -0.00073 2.91434 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09653 0.00002 0.00000 -0.00010 -0.00010 -2.09663 D9 2.17176 -0.00004 0.00000 -0.00059 -0.00059 2.17117 D10 -2.17176 0.00004 0.00000 0.00059 0.00059 -2.17117 D11 2.01489 0.00006 0.00000 0.00049 0.00049 2.01538 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09653 -0.00002 0.00000 0.00010 0.00010 2.09663 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01489 -0.00006 0.00000 -0.00049 -0.00049 -2.01538 D16 -1.12708 0.00002 0.00000 -0.00156 -0.00157 -1.12864 D17 -3.06921 -0.00002 0.00000 -0.00117 -0.00117 -3.07038 D18 0.60693 0.00000 0.00000 -0.00358 -0.00358 0.60335 D19 1.63613 0.00000 0.00000 0.00077 0.00077 1.63690 D20 -0.30600 -0.00003 0.00000 0.00116 0.00116 -0.30484 D21 -2.91304 -0.00002 0.00000 -0.00125 -0.00125 -2.91430 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09772 -0.00005 0.00000 -0.00063 -0.00063 2.09709 D24 -2.16994 -0.00003 0.00000 -0.00058 -0.00058 -2.17052 D25 2.16994 0.00003 0.00000 0.00058 0.00058 2.17052 D26 -2.01553 -0.00002 0.00000 -0.00005 -0.00005 -2.01557 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09772 0.00005 0.00000 0.00063 0.00063 -2.09709 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01553 0.00002 0.00000 0.00005 0.00005 2.01557 D31 1.12708 -0.00002 0.00000 0.00156 0.00157 1.12864 D32 -1.63613 0.00000 0.00000 -0.00077 -0.00077 -1.63690 D33 -0.60693 0.00000 0.00000 0.00358 0.00358 -0.60335 D34 2.91304 0.00002 0.00000 0.00125 0.00125 2.91430 D35 3.06921 0.00002 0.00000 0.00117 0.00117 3.07038 D36 0.30600 0.00003 0.00000 -0.00116 -0.00116 0.30484 D37 -1.12774 0.00002 0.00000 -0.00109 -0.00109 -1.12883 D38 0.60499 0.00019 0.00000 -0.00165 -0.00165 0.60333 D39 -3.07215 -0.00002 0.00000 0.00029 0.00029 -3.07186 D40 1.63539 0.00001 0.00000 0.00129 0.00129 1.63669 D41 -2.91507 0.00018 0.00000 0.00073 0.00073 -2.91434 D42 -0.30902 -0.00003 0.00000 0.00267 0.00267 -0.30635 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.005612 0.001800 NO RMS Displacement 0.002506 0.001200 NO Predicted change in Energy=-9.927547D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173128 2.658119 0.452613 2 6 0 -1.032691 1.578664 0.384076 3 6 0 -0.645300 0.315632 0.788200 4 6 0 0.904549 -0.194537 -0.595535 5 6 0 0.981437 0.915667 -1.414176 6 6 0 1.375979 2.148195 -0.930460 7 1 0 -0.486373 3.611487 0.070087 8 1 0 -1.862367 1.648092 -0.298127 9 1 0 0.407283 0.900984 -2.324514 10 1 0 2.118113 2.186936 -0.154804 11 1 0 1.362440 3.002907 -1.580568 12 1 0 0.530317 2.709596 1.262811 13 1 0 -1.317143 -0.512301 0.659522 14 1 0 0.028807 0.221059 1.619211 15 1 0 1.617182 -0.301791 0.201080 16 1 0 0.531238 -1.120738 -0.990748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381582 0.000000 3 C 2.413050 1.381535 0.000000 4 C 3.224538 2.802994 2.139399 0.000000 5 C 2.802510 2.780286 2.802994 1.381535 0.000000 6 C 2.138375 2.802510 3.224538 2.413050 1.381582 7 H 1.073945 2.128243 3.376922 4.106523 3.409538 8 H 2.106488 1.076375 2.106373 3.337597 3.141534 9 H 3.337189 3.141534 3.337597 2.106373 1.076375 10 H 2.416766 3.253913 3.468067 2.708947 2.119947 11 H 2.571123 3.409538 4.106523 3.376922 2.128243 12 H 1.074201 2.119947 2.708947 3.468067 3.253913 13 H 3.376854 2.128126 1.073966 2.571392 3.409221 14 H 2.709426 2.120242 1.074218 2.417591 3.254447 15 H 3.468364 3.254447 2.417591 1.074218 2.120242 16 H 4.105994 3.409221 2.571392 1.073966 2.128126 6 7 8 9 10 6 C 0.000000 7 H 2.571123 0.000000 8 H 3.337189 2.425667 0.000000 9 H 2.106488 3.725528 3.133005 0.000000 10 H 1.074201 2.977124 4.019343 3.047664 0.000000 11 H 1.073945 2.552086 3.725528 2.425667 1.808219 12 H 2.416766 1.808219 3.047664 4.019343 2.191781 13 H 4.105994 4.247733 2.425213 3.724982 4.444096 14 H 3.468364 3.763003 3.047810 4.019765 3.372981 15 H 2.709426 4.444755 4.019765 3.047810 2.563464 16 H 3.376854 4.955286 3.724982 2.425213 3.762670 11 12 13 14 15 11 H 0.000000 12 H 2.977124 0.000000 13 H 4.955286 3.762670 0.000000 14 H 4.444755 2.563464 1.808425 0.000000 15 H 3.763003 3.372981 2.977372 2.192580 0.000000 16 H 4.247733 4.444096 2.551490 2.977372 1.808425 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178229 1.206528 1.069187 2 6 0 -0.413507 0.000044 1.390143 3 6 0 0.178229 -1.206522 1.069699 4 6 0 0.178229 -1.206522 -1.069699 5 6 0 -0.413507 0.000044 -1.390143 6 6 0 0.178229 1.206528 -1.069187 7 1 0 -0.340304 2.123966 1.276043 8 1 0 -1.475336 0.000009 1.566503 9 1 0 -1.475336 0.000009 -1.566503 10 1 0 1.249480 1.281476 -1.095890 11 1 0 -0.340304 2.123966 -1.276043 12 1 0 1.249480 1.281476 1.095890 13 1 0 -0.341010 -2.123767 1.275745 14 1 0 1.249463 -1.281988 1.096290 15 1 0 1.249463 -1.281988 -1.096290 16 1 0 -0.341010 -2.123767 -1.275745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344798 3.7602154 2.3803714 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8402565315 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602801827 A.U. after 10 cycles Convg = 0.4265D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052250 0.000054968 0.000091372 2 6 0.000088793 -0.000226173 -0.000244352 3 6 -0.000158944 0.000133664 0.000095767 4 6 0.000143809 0.000034006 -0.000174537 5 6 -0.000311532 -0.000094397 0.000113066 6 6 0.000102025 0.000038584 0.000046931 7 1 -0.000013408 -0.000014112 -0.000044280 8 1 -0.000057512 0.000023327 0.000047040 9 1 0.000054994 -0.000013707 -0.000053408 10 1 0.000037011 -0.000008301 0.000050975 11 1 -0.000045706 -0.000003481 -0.000015444 12 1 0.000043065 -0.000010294 0.000045570 13 1 0.000001407 0.000016445 0.000001822 14 1 0.000058240 0.000017603 -0.000005339 15 1 -0.000001810 0.000037370 0.000048275 16 1 0.000007320 0.000014498 -0.000003457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311532 RMS 0.000091650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141480 RMS 0.000036007 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08256 0.00583 0.00911 0.01399 0.01986 Eigenvalues --- 0.02212 0.04077 0.04392 0.05263 0.05557 Eigenvalues --- 0.06271 0.06423 0.06552 0.06600 0.06772 Eigenvalues --- 0.07461 0.07850 0.08226 0.08282 0.08682 Eigenvalues --- 0.09203 0.09782 0.11862 0.14940 0.14959 Eigenvalues --- 0.15916 0.19261 0.23950 0.34427 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34449 0.34492 Eigenvalues --- 0.34525 0.34598 0.34930 0.38591 0.38759 Eigenvalues --- 0.40625 0.466381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.61457 -0.56018 0.14811 0.14811 -0.12993 R5 D33 D18 A10 A16 1 -0.12993 0.12470 -0.12470 -0.11448 -0.11448 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04953 0.14811 0.00015 -0.08256 2 R2 -0.61519 -0.56018 0.00000 0.00583 3 R3 0.00377 0.00145 0.00014 0.00911 4 R4 0.00277 0.00087 0.00000 0.01399 5 R5 -0.04949 -0.12993 0.00000 0.01986 6 R6 0.00001 -0.00192 -0.00001 0.02212 7 R7 0.61568 0.61457 0.00000 0.04077 8 R8 -0.00375 -0.00228 -0.00008 0.04392 9 R9 -0.00275 -0.00746 0.00000 0.05263 10 R10 -0.04949 -0.12993 0.00003 0.05557 11 R11 -0.00275 -0.00746 0.00000 0.06271 12 R12 -0.00375 -0.00228 0.00000 0.06423 13 R13 0.04953 0.14811 -0.00006 0.06552 14 R14 0.00001 -0.00192 0.00000 0.06600 15 R15 0.00277 0.00087 -0.00007 0.06772 16 R16 0.00377 0.00145 -0.00005 0.07461 17 A1 0.11659 0.09140 0.00000 0.07850 18 A2 -0.02868 -0.01733 -0.00001 0.08226 19 A3 -0.03288 -0.03976 0.00000 0.08282 20 A4 -0.01104 -0.01615 0.00000 0.08682 21 A5 0.05004 0.05732 -0.00004 0.09203 22 A6 -0.01989 -0.01212 0.00001 0.09782 23 A7 0.00002 0.00440 -0.00003 0.11862 24 A8 -0.00721 -0.00388 0.00000 0.14940 25 A9 0.00722 0.00456 0.00000 0.14959 26 A10 -0.11671 -0.11448 0.00000 0.15916 27 A11 0.02855 0.04620 0.00000 0.19261 28 A12 0.03283 0.03022 -0.00007 0.23950 29 A13 0.01111 0.01076 0.00000 0.34427 30 A14 -0.04992 -0.08117 0.00000 0.34436 31 A15 0.01982 0.01824 0.00000 0.34436 32 A16 -0.11671 -0.11448 0.00000 0.34441 33 A17 -0.04992 -0.08117 0.00000 0.34441 34 A18 0.01111 0.01076 -0.00002 0.34449 35 A19 0.03283 0.03022 0.00003 0.34492 36 A20 0.02855 0.04620 -0.00006 0.34525 37 A21 0.01982 0.01824 0.00000 0.34598 38 A22 0.00002 0.00440 0.00008 0.34930 39 A23 0.00722 0.00456 0.00000 0.38591 40 A24 -0.00721 -0.00388 0.00017 0.38759 41 A25 0.11659 0.09140 0.00000 0.40625 42 A26 0.05004 0.05732 -0.00007 0.46638 43 A27 -0.01104 -0.01615 0.000001000.00000 44 A28 -0.03288 -0.03976 0.000001000.00000 45 A29 -0.02868 -0.01733 0.000001000.00000 46 A30 -0.01989 -0.01212 0.000001000.00000 47 D1 0.05893 0.07365 0.000001000.00000 48 D2 0.05735 0.05760 0.000001000.00000 49 D3 0.11352 0.10957 0.000001000.00000 50 D4 0.11194 0.09352 0.000001000.00000 51 D5 -0.05923 -0.03584 0.000001000.00000 52 D6 -0.06081 -0.05189 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00019 0.00947 0.000001000.00000 55 D9 0.01047 0.01072 0.000001000.00000 56 D10 -0.01047 -0.01072 0.000001000.00000 57 D11 -0.01028 -0.00125 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00019 -0.00947 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01028 0.00125 0.000001000.00000 62 D16 0.05871 0.03016 0.000001000.00000 63 D17 0.11329 0.07519 0.000001000.00000 64 D18 -0.05947 -0.12470 0.000001000.00000 65 D19 0.05733 0.04448 0.000001000.00000 66 D20 0.11191 0.08951 0.000001000.00000 67 D21 -0.06085 -0.11038 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00020 -0.01121 0.000001000.00000 70 D24 0.01048 -0.00974 0.000001000.00000 71 D25 -0.01048 0.00974 0.000001000.00000 72 D26 -0.01028 -0.00148 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00020 0.01121 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01028 0.00148 0.000001000.00000 77 D31 -0.05871 -0.03016 0.000001000.00000 78 D32 -0.05733 -0.04448 0.000001000.00000 79 D33 0.05947 0.12470 0.000001000.00000 80 D34 0.06085 0.11038 0.000001000.00000 81 D35 -0.11329 -0.07519 0.000001000.00000 82 D36 -0.11191 -0.08951 0.000001000.00000 83 D37 -0.05893 -0.07365 0.000001000.00000 84 D38 0.05923 0.03584 0.000001000.00000 85 D39 -0.11352 -0.10957 0.000001000.00000 86 D40 -0.05735 -0.05760 0.000001000.00000 87 D41 0.06081 0.05189 0.000001000.00000 88 D42 -0.11194 -0.09352 0.000001000.00000 RFO step: Lambda0=2.652429919D-07 Lambda=-2.54535888D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070592 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 ClnCor: largest displacement from symmetrization is 1.69D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61081 0.00006 0.00000 -0.00073 -0.00073 2.61008 R2 4.04094 -0.00007 0.00000 0.00514 0.00514 4.04609 R3 2.02946 0.00001 0.00000 -0.00007 -0.00007 2.02939 R4 2.02995 0.00006 0.00000 0.00014 0.00014 2.03008 R5 2.61072 -0.00014 0.00000 -0.00046 -0.00046 2.61026 R6 2.03405 0.00002 0.00000 0.00004 0.00004 2.03409 R7 4.04288 0.00005 0.00000 0.00214 0.00214 4.04502 R8 2.02950 -0.00001 0.00000 -0.00014 -0.00014 2.02936 R9 2.02998 0.00003 0.00000 0.00009 0.00009 2.03007 R10 2.61072 -0.00014 0.00000 -0.00046 -0.00046 2.61026 R11 2.02998 0.00003 0.00000 0.00009 0.00009 2.03007 R12 2.02950 -0.00001 0.00000 -0.00014 -0.00014 2.02936 R13 2.61081 0.00006 0.00000 -0.00073 -0.00073 2.61008 R14 2.03405 0.00002 0.00000 0.00004 0.00004 2.03409 R15 2.02995 0.00006 0.00000 0.00014 0.00014 2.03008 R16 2.02946 0.00001 0.00000 -0.00007 -0.00007 2.02939 A1 1.80525 0.00000 0.00000 -0.00154 -0.00154 1.80371 A2 2.08801 -0.00001 0.00000 0.00011 0.00010 2.08811 A3 2.07405 0.00001 0.00000 0.00093 0.00093 2.07498 A4 1.76462 -0.00002 0.00000 -0.00096 -0.00096 1.76367 A5 1.59566 0.00001 0.00000 -0.00131 -0.00131 1.59434 A6 2.00106 0.00002 0.00000 0.00096 0.00096 2.00203 A7 2.12390 -0.00005 0.00000 0.00019 0.00018 2.12409 A8 2.04948 0.00004 0.00000 0.00061 0.00060 2.05008 A9 2.04936 0.00004 0.00000 0.00069 0.00069 2.05005 A10 1.80488 -0.00001 0.00000 -0.00097 -0.00097 1.80390 A11 2.08785 0.00000 0.00000 0.00033 0.00033 2.08818 A12 2.07458 -0.00001 0.00000 -0.00005 -0.00005 2.07453 A13 1.76385 0.00000 0.00000 0.00010 0.00010 1.76395 A14 1.59555 -0.00001 0.00000 -0.00073 -0.00073 1.59482 A15 2.00136 0.00001 0.00000 0.00055 0.00055 2.00191 A16 1.80488 -0.00001 0.00000 -0.00097 -0.00097 1.80390 A17 1.59555 -0.00001 0.00000 -0.00073 -0.00073 1.59482 A18 1.76385 0.00000 0.00000 0.00010 0.00010 1.76395 A19 2.07458 -0.00001 0.00000 -0.00005 -0.00005 2.07453 A20 2.08785 0.00000 0.00000 0.00033 0.00033 2.08818 A21 2.00136 0.00001 0.00000 0.00055 0.00055 2.00191 A22 2.12390 -0.00005 0.00000 0.00019 0.00018 2.12409 A23 2.04936 0.00004 0.00000 0.00069 0.00069 2.05005 A24 2.04948 0.00004 0.00000 0.00061 0.00060 2.05008 A25 1.80525 0.00000 0.00000 -0.00154 -0.00154 1.80371 A26 1.59566 0.00001 0.00000 -0.00131 -0.00131 1.59434 A27 1.76462 -0.00002 0.00000 -0.00096 -0.00096 1.76367 A28 2.07405 0.00001 0.00000 0.00093 0.00093 2.07498 A29 2.08801 -0.00001 0.00000 0.00011 0.00010 2.08811 A30 2.00106 0.00002 0.00000 0.00096 0.00096 2.00203 D1 1.12883 0.00005 0.00000 0.00239 0.00239 1.13122 D2 -1.63669 -0.00002 0.00000 -0.00220 -0.00220 -1.63888 D3 3.07186 0.00002 0.00000 0.00016 0.00016 3.07203 D4 0.30635 -0.00005 0.00000 -0.00442 -0.00442 0.30193 D5 -0.60333 0.00004 0.00000 0.00456 0.00456 -0.59877 D6 2.91434 -0.00002 0.00000 -0.00002 -0.00002 2.91431 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09663 -0.00001 0.00000 -0.00033 -0.00033 -2.09697 D9 2.17117 -0.00002 0.00000 -0.00090 -0.00090 2.17026 D10 -2.17117 0.00002 0.00000 0.00090 0.00090 -2.17026 D11 2.01538 0.00002 0.00000 0.00057 0.00057 2.01596 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09663 0.00001 0.00000 0.00033 0.00033 2.09697 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01538 -0.00002 0.00000 -0.00057 -0.00057 -2.01596 D16 -1.12864 -0.00004 0.00000 -0.00267 -0.00267 -1.13131 D17 -3.07038 -0.00004 0.00000 -0.00228 -0.00228 -3.07265 D18 0.60335 -0.00007 0.00000 -0.00414 -0.00414 0.59921 D19 1.63690 0.00002 0.00000 0.00189 0.00189 1.63879 D20 -0.30484 0.00002 0.00000 0.00229 0.00229 -0.30255 D21 -2.91430 0.00000 0.00000 0.00043 0.00043 -2.91387 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09709 -0.00001 0.00000 -0.00043 -0.00043 2.09666 D24 -2.17052 0.00000 0.00000 -0.00002 -0.00002 -2.17054 D25 2.17052 0.00000 0.00000 0.00002 0.00002 2.17054 D26 -2.01557 -0.00001 0.00000 -0.00041 -0.00041 -2.01598 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09709 0.00001 0.00000 0.00043 0.00043 -2.09666 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01557 0.00001 0.00000 0.00041 0.00041 2.01598 D31 1.12864 0.00004 0.00000 0.00267 0.00267 1.13131 D32 -1.63690 -0.00002 0.00000 -0.00189 -0.00189 -1.63879 D33 -0.60335 0.00007 0.00000 0.00414 0.00414 -0.59921 D34 2.91430 0.00000 0.00000 -0.00043 -0.00043 2.91387 D35 3.07038 0.00004 0.00000 0.00228 0.00228 3.07265 D36 0.30484 -0.00002 0.00000 -0.00229 -0.00229 0.30255 D37 -1.12883 -0.00005 0.00000 -0.00239 -0.00239 -1.13122 D38 0.60333 -0.00004 0.00000 -0.00456 -0.00456 0.59877 D39 -3.07186 -0.00002 0.00000 -0.00016 -0.00016 -3.07203 D40 1.63669 0.00002 0.00000 0.00220 0.00220 1.63888 D41 -2.91434 0.00002 0.00000 0.00002 0.00002 -2.91431 D42 -0.30635 0.00005 0.00000 0.00442 0.00442 -0.30193 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002140 0.001800 NO RMS Displacement 0.000706 0.001200 YES Predicted change in Energy=-1.140604D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173988 2.658144 0.453745 2 6 0 -1.032486 1.578467 0.383145 3 6 0 -0.645748 0.315890 0.788478 4 6 0 0.904921 -0.194549 -0.595989 5 6 0 0.980486 0.915851 -1.414075 6 6 0 1.377091 2.147570 -0.931088 7 1 0 -0.486701 3.611285 0.070330 8 1 0 -1.863020 1.648408 -0.297994 9 1 0 0.407550 0.900998 -2.325201 10 1 0 2.118226 2.186318 -0.154376 11 1 0 1.362615 3.002540 -1.580774 12 1 0 0.530498 2.708955 1.263178 13 1 0 -1.317423 -0.512141 0.660173 14 1 0 0.029171 0.221940 1.618962 15 1 0 1.617235 -0.300808 0.201108 16 1 0 0.531917 -1.120894 -0.990953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381197 0.000000 3 C 2.412625 1.381290 0.000000 4 C 3.225498 2.802826 2.140531 0.000000 5 C 2.803060 2.778690 2.802826 1.381290 0.000000 6 C 2.141097 2.803060 3.225498 2.412625 1.381197 7 H 1.073907 2.127930 3.376487 4.106698 3.409027 8 H 2.106539 1.076396 2.106603 3.338681 3.141306 9 H 3.338906 3.141306 3.338681 2.106603 1.076396 10 H 2.417990 3.253521 3.468001 2.708442 2.120231 11 H 2.572746 3.409027 4.106698 3.376487 2.127930 12 H 1.074274 2.120231 2.708442 3.468001 3.253521 13 H 3.376501 2.128045 1.073892 2.572474 3.409113 14 H 2.708153 2.120029 1.074265 2.417935 3.253587 15 H 3.468097 3.253587 2.417935 1.074265 2.120029 16 H 4.106894 3.409113 2.572474 1.073892 2.128045 6 7 8 9 10 6 C 0.000000 7 H 2.572746 0.000000 8 H 3.338906 2.425449 0.000000 9 H 2.106539 3.726113 3.134275 0.000000 10 H 1.074274 2.977696 4.019987 3.048105 0.000000 11 H 1.073907 2.552779 3.726113 2.425449 1.808806 12 H 2.417990 1.808806 3.048105 4.019987 2.191687 13 H 4.106894 4.247430 2.425640 3.726252 4.443969 14 H 3.468097 3.761920 3.047936 4.020039 3.371596 15 H 2.708153 4.443886 4.020039 3.047936 2.561865 16 H 3.376501 4.955545 3.726252 2.425640 3.762165 11 12 13 14 15 11 H 0.000000 12 H 2.977696 0.000000 13 H 4.955545 3.762165 0.000000 14 H 4.443886 2.561865 1.808720 0.000000 15 H 3.761920 3.371596 2.977855 2.192150 0.000000 16 H 4.247430 4.443969 2.552814 2.977855 1.808720 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178403 1.206298 1.070548 2 6 0 -0.413984 0.000002 1.389345 3 6 0 0.178403 -1.206327 1.070265 4 6 0 0.178403 -1.206327 -1.070265 5 6 0 -0.413984 0.000002 -1.389345 6 6 0 0.178403 1.206298 -1.070548 7 1 0 -0.340582 2.123663 1.276390 8 1 0 -1.475595 -0.000017 1.567137 9 1 0 -1.475595 -0.000017 -1.567137 10 1 0 1.249773 1.281076 -1.095843 11 1 0 -0.340582 2.123663 -1.276390 12 1 0 1.249773 1.281076 1.095843 13 1 0 -0.340301 -2.123767 1.276407 14 1 0 1.249774 -1.280790 1.096075 15 1 0 1.249774 -1.280790 -1.096075 16 1 0 -0.340301 -2.123767 -1.276407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352566 3.7582527 2.3801666 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8347939875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602801991 A.U. after 10 cycles Convg = 0.1865D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043723 0.000046755 -0.000059032 2 6 -0.000210165 0.000139393 0.000163751 3 6 0.000166003 -0.000156629 -0.000071776 4 6 -0.000129611 -0.000059321 0.000192154 5 6 0.000212037 0.000000415 -0.000213200 6 6 -0.000041335 0.000074753 0.000016908 7 1 0.000007939 0.000025799 0.000025728 8 1 0.000049975 -0.000007515 -0.000020756 9 1 -0.000024526 0.000017009 0.000045760 10 1 -0.000001387 -0.000025542 -0.000059842 11 1 0.000032630 0.000017672 0.000003684 12 1 -0.000064834 -0.000004657 -0.000003195 13 1 -0.000013467 -0.000022038 0.000016789 14 1 -0.000044468 0.000000385 0.000006787 15 1 0.000008699 -0.000017116 -0.000040681 16 1 0.000008787 -0.000029364 -0.000003079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213200 RMS 0.000083372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000175444 RMS 0.000036991 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08102 0.00584 0.01402 0.01430 0.01982 Eigenvalues --- 0.02132 0.04071 0.04380 0.05261 0.05505 Eigenvalues --- 0.06276 0.06419 0.06496 0.06592 0.06669 Eigenvalues --- 0.07517 0.07850 0.08178 0.08279 0.08682 Eigenvalues --- 0.09358 0.09787 0.11828 0.14964 0.14980 Eigenvalues --- 0.15896 0.19250 0.24114 0.34426 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34452 0.34490 Eigenvalues --- 0.34531 0.34598 0.34976 0.38591 0.38781 Eigenvalues --- 0.40621 0.468611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.59612 -0.58661 0.15090 0.15090 -0.12591 R5 A10 A16 D4 D42 1 -0.12591 -0.10971 -0.10971 0.10818 -0.10818 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04951 0.15090 -0.00010 -0.08102 2 R2 -0.61554 -0.58661 0.00000 0.00584 3 R3 0.00375 0.00190 0.00000 0.01402 4 R4 0.00276 0.00019 -0.00009 0.01430 5 R5 -0.04954 -0.12591 0.00000 0.01982 6 R6 0.00000 -0.00232 -0.00002 0.02132 7 R7 0.61526 0.59612 0.00000 0.04071 8 R8 -0.00377 -0.00127 0.00004 0.04380 9 R9 -0.00277 -0.00797 0.00000 0.05261 10 R10 -0.04954 -0.12591 -0.00001 0.05505 11 R11 -0.00277 -0.00797 0.00000 0.06276 12 R12 -0.00377 -0.00127 0.00000 0.06419 13 R13 0.04951 0.15090 -0.00007 0.06496 14 R14 0.00000 -0.00232 0.00000 0.06592 15 R15 0.00276 0.00019 0.00007 0.06669 16 R16 0.00375 0.00190 -0.00004 0.07517 17 A1 0.11669 0.09798 0.00000 0.07850 18 A2 -0.02843 -0.01845 0.00003 0.08178 19 A3 -0.03258 -0.04260 0.00000 0.08279 20 A4 -0.01115 -0.01167 0.00000 0.08682 21 A5 0.04994 0.06364 0.00012 0.09358 22 A6 -0.01973 -0.01663 -0.00001 0.09787 23 A7 -0.00001 0.00624 -0.00002 0.11828 24 A8 -0.00725 -0.00713 -0.00001 0.14964 25 A9 0.00725 0.00043 0.00000 0.14980 26 A10 -0.11663 -0.10971 0.00000 0.15896 27 A11 0.02850 0.04265 0.00000 0.19250 28 A12 0.03265 0.02983 -0.00007 0.24114 29 A13 0.01110 0.01201 0.00000 0.34426 30 A14 -0.05002 -0.07155 0.00000 0.34436 31 A15 0.01978 0.01398 0.00000 0.34436 32 A16 -0.11663 -0.10971 0.00000 0.34441 33 A17 -0.05002 -0.07155 0.00000 0.34441 34 A18 0.01110 0.01201 0.00002 0.34452 35 A19 0.03265 0.02983 -0.00001 0.34490 36 A20 0.02850 0.04265 0.00003 0.34531 37 A21 0.01978 0.01398 0.00000 0.34598 38 A22 -0.00001 0.00624 -0.00007 0.34976 39 A23 0.00725 0.00043 0.00000 0.38591 40 A24 -0.00725 -0.00713 -0.00008 0.38781 41 A25 0.11669 0.09798 0.00000 0.40621 42 A26 0.04994 0.06364 0.00023 0.46861 43 A27 -0.01115 -0.01167 0.000001000.00000 44 A28 -0.03258 -0.04260 0.000001000.00000 45 A29 -0.02843 -0.01845 0.000001000.00000 46 A30 -0.01973 -0.01663 0.000001000.00000 47 D1 0.05882 0.06124 0.000001000.00000 48 D2 0.05741 0.06266 0.000001000.00000 49 D3 0.11338 0.10676 0.000001000.00000 50 D4 0.11197 0.10818 0.000001000.00000 51 D5 -0.05947 -0.05888 0.000001000.00000 52 D6 -0.06088 -0.05745 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00028 0.00985 0.000001000.00000 55 D9 0.01048 0.01381 0.000001000.00000 56 D10 -0.01048 -0.01381 0.000001000.00000 57 D11 -0.01020 -0.00396 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00028 -0.00985 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01020 0.00396 0.000001000.00000 62 D16 0.05894 0.04359 0.000001000.00000 63 D17 0.11351 0.08543 0.000001000.00000 64 D18 -0.05932 -0.09706 0.000001000.00000 65 D19 0.05741 0.04063 0.000001000.00000 66 D20 0.11199 0.08248 0.000001000.00000 67 D21 -0.06084 -0.10002 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00025 -0.00775 0.000001000.00000 70 D24 0.01046 -0.00829 0.000001000.00000 71 D25 -0.01046 0.00829 0.000001000.00000 72 D26 -0.01021 0.00054 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00025 0.00775 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01021 -0.00054 0.000001000.00000 77 D31 -0.05894 -0.04359 0.000001000.00000 78 D32 -0.05741 -0.04063 0.000001000.00000 79 D33 0.05932 0.09706 0.000001000.00000 80 D34 0.06084 0.10002 0.000001000.00000 81 D35 -0.11351 -0.08543 0.000001000.00000 82 D36 -0.11199 -0.08248 0.000001000.00000 83 D37 -0.05882 -0.06124 0.000001000.00000 84 D38 0.05947 0.05888 0.000001000.00000 85 D39 -0.11338 -0.10676 0.000001000.00000 86 D40 -0.05741 -0.06266 0.000001000.00000 87 D41 0.06088 0.05745 0.000001000.00000 88 D42 -0.11197 -0.10818 0.000001000.00000 RFO step: Lambda0=1.205300508D-07 Lambda=-1.10747778D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026831 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 2.54D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61008 0.00007 0.00000 0.00046 0.00046 2.61054 R2 4.04609 0.00011 0.00000 -0.00192 -0.00192 4.04417 R3 2.02939 0.00001 0.00000 0.00006 0.00006 2.02945 R4 2.03008 -0.00005 0.00000 -0.00005 -0.00005 2.03003 R5 2.61026 0.00018 0.00000 0.00029 0.00029 2.61055 R6 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03405 R7 4.04502 -0.00002 0.00000 -0.00082 -0.00082 4.04420 R8 2.02936 0.00002 0.00000 0.00008 0.00008 2.02944 R9 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R10 2.61026 0.00018 0.00000 0.00029 0.00029 2.61055 R11 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R12 2.02936 0.00002 0.00000 0.00008 0.00008 2.02944 R13 2.61008 0.00007 0.00000 0.00046 0.00046 2.61054 R14 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03405 R15 2.03008 -0.00005 0.00000 -0.00005 -0.00005 2.03003 R16 2.02939 0.00001 0.00000 0.00006 0.00006 2.02945 A1 1.80371 0.00001 0.00000 0.00068 0.00068 1.80439 A2 2.08811 0.00002 0.00000 -0.00001 -0.00001 2.08811 A3 2.07498 -0.00003 0.00000 -0.00056 -0.00057 2.07442 A4 1.76367 0.00001 0.00000 0.00039 0.00039 1.76406 A5 1.59434 0.00002 0.00000 0.00076 0.00076 1.59511 A6 2.00203 -0.00001 0.00000 -0.00038 -0.00038 2.00164 A7 2.12409 -0.00002 0.00000 -0.00023 -0.00023 2.12386 A8 2.05008 0.00000 0.00000 -0.00022 -0.00022 2.04986 A9 2.05005 0.00001 0.00000 -0.00020 -0.00020 2.04985 A10 1.80390 0.00003 0.00000 0.00048 0.00048 1.80438 A11 2.08818 0.00000 0.00000 -0.00007 -0.00007 2.08811 A12 2.07453 -0.00001 0.00000 -0.00009 -0.00009 2.07444 A13 1.76395 0.00000 0.00000 0.00002 0.00002 1.76397 A14 1.59482 0.00001 0.00000 0.00026 0.00026 1.59508 A15 2.00191 -0.00001 0.00000 -0.00023 -0.00023 2.00168 A16 1.80390 0.00003 0.00000 0.00048 0.00048 1.80438 A17 1.59482 0.00001 0.00000 0.00026 0.00026 1.59508 A18 1.76395 0.00000 0.00000 0.00002 0.00002 1.76397 A19 2.07453 -0.00001 0.00000 -0.00009 -0.00009 2.07444 A20 2.08818 0.00000 0.00000 -0.00007 -0.00007 2.08811 A21 2.00191 -0.00001 0.00000 -0.00023 -0.00023 2.00168 A22 2.12409 -0.00002 0.00000 -0.00023 -0.00023 2.12386 A23 2.05005 0.00001 0.00000 -0.00020 -0.00020 2.04985 A24 2.05008 0.00000 0.00000 -0.00022 -0.00022 2.04986 A25 1.80371 0.00001 0.00000 0.00068 0.00068 1.80439 A26 1.59434 0.00002 0.00000 0.00076 0.00076 1.59511 A27 1.76367 0.00001 0.00000 0.00039 0.00039 1.76406 A28 2.07498 -0.00003 0.00000 -0.00056 -0.00057 2.07442 A29 2.08811 0.00002 0.00000 -0.00001 -0.00001 2.08811 A30 2.00203 -0.00001 0.00000 -0.00038 -0.00038 2.00164 D1 1.13122 -0.00003 0.00000 -0.00103 -0.00103 1.13019 D2 -1.63888 0.00001 0.00000 0.00096 0.00096 -1.63792 D3 3.07203 -0.00001 0.00000 -0.00007 -0.00007 3.07196 D4 0.30193 0.00004 0.00000 0.00193 0.00193 0.30386 D5 -0.59877 -0.00005 0.00000 -0.00215 -0.00215 -0.60093 D6 2.91431 -0.00001 0.00000 -0.00016 -0.00016 2.91415 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09697 0.00003 0.00000 0.00026 0.00026 -2.09671 D9 2.17026 0.00003 0.00000 0.00043 0.00043 2.17069 D10 -2.17026 -0.00003 0.00000 -0.00043 -0.00043 -2.17069 D11 2.01596 0.00000 0.00000 -0.00017 -0.00017 2.01578 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09697 -0.00003 0.00000 -0.00026 -0.00026 2.09671 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01596 0.00000 0.00000 0.00017 0.00017 -2.01578 D16 -1.13131 0.00003 0.00000 0.00113 0.00113 -1.13018 D17 -3.07265 0.00001 0.00000 0.00081 0.00081 -3.07184 D18 0.59921 0.00005 0.00000 0.00169 0.00169 0.60091 D19 1.63879 -0.00002 0.00000 -0.00087 -0.00087 1.63792 D20 -0.30255 -0.00003 0.00000 -0.00119 -0.00119 -0.30374 D21 -2.91387 0.00000 0.00000 -0.00030 -0.00030 -2.91417 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09666 0.00000 0.00000 0.00006 0.00006 2.09672 D24 -2.17054 -0.00001 0.00000 -0.00012 -0.00012 -2.17066 D25 2.17054 0.00001 0.00000 0.00012 0.00012 2.17066 D26 -2.01598 0.00001 0.00000 0.00018 0.00018 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09666 0.00000 0.00000 -0.00006 -0.00006 -2.09672 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01598 -0.00001 0.00000 -0.00018 -0.00018 2.01580 D31 1.13131 -0.00003 0.00000 -0.00113 -0.00113 1.13018 D32 -1.63879 0.00002 0.00000 0.00087 0.00087 -1.63792 D33 -0.59921 -0.00005 0.00000 -0.00169 -0.00169 -0.60091 D34 2.91387 0.00000 0.00000 0.00030 0.00030 2.91417 D35 3.07265 -0.00001 0.00000 -0.00081 -0.00081 3.07184 D36 0.30255 0.00003 0.00000 0.00119 0.00119 0.30374 D37 -1.13122 0.00003 0.00000 0.00103 0.00103 -1.13019 D38 0.59877 0.00005 0.00000 0.00215 0.00215 0.60093 D39 -3.07203 0.00001 0.00000 0.00007 0.00007 -3.07196 D40 1.63888 -0.00001 0.00000 -0.00096 -0.00096 1.63792 D41 -2.91431 0.00001 0.00000 0.00016 0.00016 -2.91415 D42 -0.30193 -0.00004 0.00000 -0.00193 -0.00193 -0.30386 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000822 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-4.934360D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3812 1.3335 1.5042 -DE/DX = 0.0001 ! ! R2 R(1,6) 2.1411 3.6504 1.5481 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3813 1.5042 1.3335 -DE/DX = 0.0002 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1405 1.5481 3.6504 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3813 1.5042 1.3335 -DE/DX = 0.0002 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3812 1.3335 1.5042 -DE/DX = 0.0001 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3449 69.3011 112.672 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.64 121.8701 109.7814 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8876 121.6516 109.7419 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0506 111.6752 108.1899 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3492 90.3488 109.6058 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7076 116.4778 106.6601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.7011 125.2867 125.2867 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4608 118.9815 115.7271 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4591 115.7271 118.9815 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.356 112.672 69.3011 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6441 109.7814 121.8701 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8616 109.7419 121.6516 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.067 108.1899 111.6752 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3767 109.6058 90.3488 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.701 106.6601 116.4778 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.356 112.672 69.3011 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3767 109.6058 90.3488 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.067 108.1899 111.6752 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8616 109.7419 121.6516 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6441 109.7814 121.8701 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.701 106.6601 116.4778 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.7011 125.2867 125.2867 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4591 115.7271 118.9815 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4608 118.9815 115.7271 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3449 69.3011 112.672 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3492 90.3488 109.6058 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0506 111.6752 108.1899 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8876 121.6516 109.7419 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.64 121.8701 109.7814 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7076 116.4778 106.6601 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.8139 76.2668 100.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.901 -102.913 -79.2035 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0142 179.564 -139.3518 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.2993 0.3843 41.4447 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.3073 -0.714 -22.4302 -DE/DX = -0.0001 ! ! D6 D(12,1,2,8) 166.9779 -179.8938 158.3663 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1473 -123.964 -122.5067 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3469 117.2067 121.5559 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3469 -117.2067 -121.5559 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5058 118.8293 115.9374 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1473 123.964 122.5067 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5058 -118.8293 -115.9374 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.8195 -100.0 -76.2668 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0501 139.3518 -179.564 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3324 22.4302 0.714 -DE/DX = 0.0001 ! ! D19 D(8,2,3,4) 93.8957 79.2035 102.913 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3349 -41.4447 -0.3843 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9524 -158.3663 179.8938 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1299 122.5067 123.964 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3628 -121.5559 -117.2067 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3628 121.5559 117.2067 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5072 -115.9374 -118.8293 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1299 -122.5067 -123.964 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5072 115.9374 118.8293 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.8195 100.0 76.2668 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8957 -79.2035 -102.913 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3324 -22.4302 -0.714 -DE/DX = -0.0001 ! ! D34 D(15,4,5,9) 166.9524 158.3663 -179.8938 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0501 -139.3518 179.564 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3349 41.4447 0.3843 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.8139 -76.2668 -100.0 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3073 0.714 22.4302 -DE/DX = 0.0001 ! ! D39 D(4,5,6,11) -176.0142 -179.564 139.3518 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.901 102.913 79.2035 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9779 179.8938 -158.3663 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.2993 -0.3843 -41.4447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173988 2.658144 0.453745 2 6 0 -1.032486 1.578467 0.383145 3 6 0 -0.645748 0.315890 0.788478 4 6 0 0.904921 -0.194549 -0.595989 5 6 0 0.980486 0.915851 -1.414075 6 6 0 1.377091 2.147570 -0.931088 7 1 0 -0.486701 3.611285 0.070330 8 1 0 -1.863020 1.648408 -0.297994 9 1 0 0.407550 0.900998 -2.325201 10 1 0 2.118226 2.186318 -0.154376 11 1 0 1.362615 3.002540 -1.580774 12 1 0 0.530498 2.708955 1.263178 13 1 0 -1.317423 -0.512141 0.660173 14 1 0 0.029171 0.221940 1.618962 15 1 0 1.617235 -0.300808 0.201108 16 1 0 0.531917 -1.120894 -0.990953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381197 0.000000 3 C 2.412625 1.381290 0.000000 4 C 3.225498 2.802826 2.140531 0.000000 5 C 2.803060 2.778690 2.802826 1.381290 0.000000 6 C 2.141097 2.803060 3.225498 2.412625 1.381197 7 H 1.073907 2.127930 3.376487 4.106698 3.409027 8 H 2.106539 1.076396 2.106603 3.338681 3.141306 9 H 3.338906 3.141306 3.338681 2.106603 1.076396 10 H 2.417990 3.253521 3.468001 2.708442 2.120231 11 H 2.572746 3.409027 4.106698 3.376487 2.127930 12 H 1.074274 2.120231 2.708442 3.468001 3.253521 13 H 3.376501 2.128045 1.073892 2.572474 3.409113 14 H 2.708153 2.120029 1.074265 2.417935 3.253587 15 H 3.468097 3.253587 2.417935 1.074265 2.120029 16 H 4.106894 3.409113 2.572474 1.073892 2.128045 6 7 8 9 10 6 C 0.000000 7 H 2.572746 0.000000 8 H 3.338906 2.425449 0.000000 9 H 2.106539 3.726113 3.134275 0.000000 10 H 1.074274 2.977696 4.019987 3.048105 0.000000 11 H 1.073907 2.552779 3.726113 2.425449 1.808806 12 H 2.417990 1.808806 3.048105 4.019987 2.191687 13 H 4.106894 4.247430 2.425640 3.726252 4.443969 14 H 3.468097 3.761920 3.047936 4.020039 3.371596 15 H 2.708153 4.443886 4.020039 3.047936 2.561865 16 H 3.376501 4.955545 3.726252 2.425640 3.762165 11 12 13 14 15 11 H 0.000000 12 H 2.977696 0.000000 13 H 4.955545 3.762165 0.000000 14 H 4.443886 2.561865 1.808720 0.000000 15 H 3.761920 3.371596 2.977855 2.192150 0.000000 16 H 4.247430 4.443969 2.552814 2.977855 1.808720 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178403 1.206298 1.070548 2 6 0 -0.413984 0.000002 1.389345 3 6 0 0.178403 -1.206327 1.070265 4 6 0 0.178403 -1.206327 -1.070265 5 6 0 -0.413984 0.000002 -1.389345 6 6 0 0.178403 1.206298 -1.070548 7 1 0 -0.340582 2.123663 1.276390 8 1 0 -1.475595 -0.000017 1.567137 9 1 0 -1.475595 -0.000017 -1.567137 10 1 0 1.249773 1.281076 -1.095843 11 1 0 -0.340582 2.123663 -1.276390 12 1 0 1.249773 1.281076 1.095843 13 1 0 -0.340301 -2.123767 1.276407 14 1 0 1.249774 -1.280790 1.096075 15 1 0 1.249774 -1.280790 -1.096075 16 1 0 -0.340301 -2.123767 -1.276407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352566 3.7582527 2.3801666 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16949 -11.16893 -11.16860 -11.16831 -11.15175 Alpha occ. eigenvalues -- -11.15085 -1.09241 -1.03915 -0.94464 -0.87856 Alpha occ. eigenvalues -- -0.77580 -0.72504 -0.66475 -0.62745 -0.61209 Alpha occ. eigenvalues -- -0.56357 -0.54065 -0.52286 -0.50448 -0.48520 Alpha occ. eigenvalues -- -0.47665 -0.31325 -0.29223 Alpha virt. eigenvalues -- 0.14586 0.17044 0.26438 0.28738 0.30574 Alpha virt. eigenvalues -- 0.31832 0.34070 0.35701 0.37647 0.38690 Alpha virt. eigenvalues -- 0.38923 0.42537 0.43031 0.48120 0.53574 Alpha virt. eigenvalues -- 0.59320 0.63315 0.84106 0.87166 0.96828 Alpha virt. eigenvalues -- 0.96901 0.98620 1.00481 1.01007 1.07037 Alpha virt. eigenvalues -- 1.08309 1.09468 1.12954 1.16189 1.18644 Alpha virt. eigenvalues -- 1.25709 1.25813 1.31763 1.32593 1.32659 Alpha virt. eigenvalues -- 1.36842 1.37297 1.37389 1.40830 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46738 1.47405 1.61214 1.78619 Alpha virt. eigenvalues -- 1.84921 1.86615 1.97388 2.11111 2.63497 Alpha virt. eigenvalues -- 2.69559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341882 0.439419 -0.105803 -0.019994 -0.032945 0.080899 2 C 0.439419 5.282197 0.439045 -0.032984 -0.086148 -0.032945 3 C -0.105803 0.439045 5.341945 0.081348 -0.032984 -0.019994 4 C -0.019994 -0.032984 0.081348 5.341945 0.439045 -0.105803 5 C -0.032945 -0.086148 -0.032984 0.439045 5.282197 0.439419 6 C 0.080899 -0.032945 -0.019994 -0.105803 0.439419 5.341882 7 H 0.392492 -0.044277 0.003246 0.000120 0.000417 -0.009451 8 H -0.043428 0.407771 -0.043429 0.000473 -0.000294 0.000472 9 H 0.000472 -0.000294 0.000473 -0.043429 0.407771 -0.043428 10 H -0.016250 -0.000077 0.000331 0.000917 -0.054293 0.395251 11 H -0.009451 0.000417 0.000120 0.003246 -0.044277 0.392492 12 H 0.395251 -0.054293 0.000917 0.000331 -0.000077 -0.016250 13 H 0.003245 -0.044254 0.392486 -0.009478 0.000417 0.000120 14 H 0.000916 -0.054329 0.395236 -0.016266 -0.000074 0.000332 15 H 0.000332 -0.000074 -0.016266 0.395236 -0.054329 0.000916 16 H 0.000120 0.000417 -0.009478 0.392486 -0.044254 0.003245 7 8 9 10 11 12 1 C 0.392492 -0.043428 0.000472 -0.016250 -0.009451 0.395251 2 C -0.044277 0.407771 -0.000294 -0.000077 0.000417 -0.054293 3 C 0.003246 -0.043429 0.000473 0.000331 0.000120 0.000917 4 C 0.000120 0.000473 -0.043429 0.000917 0.003246 0.000331 5 C 0.000417 -0.000294 0.407771 -0.054293 -0.044277 -0.000077 6 C -0.009451 0.000472 -0.043428 0.395251 0.392492 -0.016250 7 H 0.468282 -0.002367 -0.000007 0.000225 -0.000081 -0.023460 8 H -0.002367 0.469594 0.000042 -0.000006 -0.000007 0.002369 9 H -0.000007 0.000042 0.469594 0.002369 -0.002367 -0.000006 10 H 0.000225 -0.000006 0.002369 0.477310 -0.023460 -0.001570 11 H -0.000081 -0.000007 -0.002367 -0.023460 0.468282 0.000225 12 H -0.023460 0.002369 -0.000006 -0.001570 0.000225 0.477310 13 H -0.000059 -0.002367 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002371 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002371 0.001743 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003245 0.000916 0.000332 0.000120 2 C -0.044254 -0.054329 -0.000074 0.000417 3 C 0.392486 0.395236 -0.016266 -0.009478 4 C -0.009478 -0.016266 0.395236 0.392486 5 C 0.000417 -0.000074 -0.054329 -0.044254 6 C 0.000120 0.000332 0.000916 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002367 0.002371 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002371 -0.002367 10 H -0.000004 -0.000069 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001743 -0.000069 -0.000004 13 H 0.468291 -0.023461 0.000225 -0.000080 14 H -0.023461 0.477373 -0.001570 0.000225 15 H 0.000225 -0.001570 0.477373 -0.023461 16 H -0.000080 0.000225 -0.023461 0.468291 Mulliken atomic charges: 1 1 C -0.427159 2 C -0.219592 3 C -0.427193 4 C -0.427193 5 C -0.219592 6 C -0.427159 7 H 0.214952 8 H 0.208817 9 H 0.208817 10 H 0.217611 11 H 0.214952 12 H 0.217611 13 H 0.214953 14 H 0.217611 15 H 0.217611 16 H 0.214953 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005405 2 C -0.010775 3 C 0.005370 4 C 0.005370 5 C -0.010775 6 C 0.005405 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1578 Y= 0.0003 Z= 0.0000 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1395 YY= -35.7158 ZZ= -44.8216 XY= 0.0010 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7528 YY= 3.1765 ZZ= -5.9293 XY= 0.0010 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4130 YYY= 0.0026 ZZZ= 0.0000 XYY= -1.4224 XXY= 0.0026 XXZ= 0.0000 XZZ= -2.2574 YZZ= -0.0054 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1415 YYYY= -307.7404 ZZZZ= -435.2020 XXXY= 0.0043 XXXZ= 0.0000 YYYX= 0.0027 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2198 XXZZ= -76.0001 YYZZ= -116.4777 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 2.288347939875D+02 E-N=-9.960166622875D+02 KE= 2.312149039446D+02 Symmetry A' KE= 1.154370624466D+02 Symmetry A" KE= 1.157778414980D+02 1|1|UNPC-CHWS-276|FTS|RHF|3-21G|C6H10|AJG110|05-Mar-2013|0||# opt=qst2 freq hf/3-21g||anti_TS_opt_win||0,1|C,-0.1739878366,2.6581435065,0.45 37449032|C,-1.0324857938,1.5784669418,0.3831446392|C,-0.6457480038,0.3 158896244,0.7884781891|C,0.9049210746,-0.1945490021,-0.5959888096|C,0. 9804863095,0.9158505719,-1.4140753383|C,1.3770912656,2.1475699112,-0.9 310881726|H,-0.4867009246,3.6112852113,0.0703302628|H,-1.8630196858,1. 6484080615,-0.2979938297|H,0.4075495192,0.900997642,-2.3252014244|H,2. 1182263203,2.1863177083,-0.1543762474|H,1.3626145117,3.0025402221,-1.5 807739137|H,0.5304981355,2.7089551977,1.2631778301|H,-1.317423059,-0.5 121410353,0.6601730078|H,0.0291708643,0.221940418,1.6189623479|H,1.617 2349215,-0.3008076316,0.2011083972|H,0.5319173616,-1.1208942487,-0.990 9534752||Version=EM64W-G09RevC.01|State=1-A'|HF=-231.602802|RMSD=1.865 e-009|RMSF=8.337e-005|Dipole=0.0410551,-0.0015111,0.0465408|Quadrupole =-1.3286795,1.976444,-0.6477645,1.1753846,3.0159386,-1.0374919|PG=CS [ X(C6H10)]||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 14:26:48 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\TS_anti\anti_TS_opt_win.chk --------------- anti_TS_opt_win --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1739878366,2.6581435065,0.4537449032 C,0,-1.0324857938,1.5784669418,0.3831446392 C,0,-0.6457480038,0.3158896244,0.7884781891 C,0,0.9049210746,-0.1945490021,-0.5959888096 C,0,0.9804863095,0.9158505719,-1.4140753383 C,0,1.3770912656,2.1475699112,-0.9310881726 H,0,-0.4867009246,3.6112852113,0.0703302628 H,0,-1.8630196858,1.6484080615,-0.2979938297 H,0,0.4075495192,0.900997642,-2.3252014244 H,0,2.1182263203,2.1863177083,-0.1543762474 H,0,1.3626145117,3.0025402221,-1.5807739137 H,0,0.5304981355,2.7089551977,1.2631778301 H,0,-1.317423059,-0.5121410353,0.6601730078 H,0,0.0291708643,0.221940418,1.6189623479 H,0,1.6172349215,-0.3008076316,0.2011083972 H,0,0.5319173616,-1.1208942487,-0.9909534752 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3812 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1411 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3813 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1405 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3813 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3812 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3449 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.64 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8876 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0506 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3492 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7076 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.7011 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4608 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4591 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.356 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6441 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8616 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.067 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3767 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.701 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.356 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3767 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.067 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8616 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6441 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.701 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.7011 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4591 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4608 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3449 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3492 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0506 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8876 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.64 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7076 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8139 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.901 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0142 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.2993 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3073 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9779 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1473 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3469 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3469 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5058 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1473 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5058 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.8195 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0501 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.3324 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8957 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3349 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9524 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1299 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3628 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3628 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5072 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1299 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5072 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.8195 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8957 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3324 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9524 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0501 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3349 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.8139 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3073 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0142 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.901 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9779 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.2993 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173988 2.658144 0.453745 2 6 0 -1.032486 1.578467 0.383145 3 6 0 -0.645748 0.315890 0.788478 4 6 0 0.904921 -0.194549 -0.595989 5 6 0 0.980486 0.915851 -1.414075 6 6 0 1.377091 2.147570 -0.931088 7 1 0 -0.486701 3.611285 0.070330 8 1 0 -1.863020 1.648408 -0.297994 9 1 0 0.407550 0.900998 -2.325201 10 1 0 2.118226 2.186318 -0.154376 11 1 0 1.362615 3.002540 -1.580774 12 1 0 0.530498 2.708955 1.263178 13 1 0 -1.317423 -0.512141 0.660173 14 1 0 0.029171 0.221940 1.618962 15 1 0 1.617235 -0.300808 0.201108 16 1 0 0.531917 -1.120894 -0.990953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381197 0.000000 3 C 2.412625 1.381290 0.000000 4 C 3.225498 2.802826 2.140531 0.000000 5 C 2.803060 2.778690 2.802826 1.381290 0.000000 6 C 2.141097 2.803060 3.225498 2.412625 1.381197 7 H 1.073907 2.127930 3.376487 4.106698 3.409027 8 H 2.106539 1.076396 2.106603 3.338681 3.141306 9 H 3.338906 3.141306 3.338681 2.106603 1.076396 10 H 2.417990 3.253521 3.468001 2.708442 2.120231 11 H 2.572746 3.409027 4.106698 3.376487 2.127930 12 H 1.074274 2.120231 2.708442 3.468001 3.253521 13 H 3.376501 2.128045 1.073892 2.572474 3.409113 14 H 2.708153 2.120029 1.074265 2.417935 3.253587 15 H 3.468097 3.253587 2.417935 1.074265 2.120029 16 H 4.106894 3.409113 2.572474 1.073892 2.128045 6 7 8 9 10 6 C 0.000000 7 H 2.572746 0.000000 8 H 3.338906 2.425449 0.000000 9 H 2.106539 3.726113 3.134275 0.000000 10 H 1.074274 2.977696 4.019987 3.048105 0.000000 11 H 1.073907 2.552779 3.726113 2.425449 1.808806 12 H 2.417990 1.808806 3.048105 4.019987 2.191687 13 H 4.106894 4.247430 2.425640 3.726252 4.443969 14 H 3.468097 3.761920 3.047936 4.020039 3.371596 15 H 2.708153 4.443886 4.020039 3.047936 2.561865 16 H 3.376501 4.955545 3.726252 2.425640 3.762165 11 12 13 14 15 11 H 0.000000 12 H 2.977696 0.000000 13 H 4.955545 3.762165 0.000000 14 H 4.443886 2.561865 1.808720 0.000000 15 H 3.761920 3.371596 2.977855 2.192150 0.000000 16 H 4.247430 4.443969 2.552814 2.977855 1.808720 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178403 1.206298 1.070548 2 6 0 -0.413984 0.000002 1.389345 3 6 0 0.178403 -1.206327 1.070265 4 6 0 0.178403 -1.206327 -1.070265 5 6 0 -0.413984 0.000002 -1.389345 6 6 0 0.178403 1.206298 -1.070548 7 1 0 -0.340582 2.123663 1.276390 8 1 0 -1.475595 -0.000017 1.567137 9 1 0 -1.475595 -0.000017 -1.567137 10 1 0 1.249773 1.281076 -1.095843 11 1 0 -0.340582 2.123663 -1.276390 12 1 0 1.249773 1.281076 1.095843 13 1 0 -0.340301 -2.123767 1.276407 14 1 0 1.249774 -1.280790 1.096075 15 1 0 1.249774 -1.280790 -1.096075 16 1 0 -0.340301 -2.123767 -1.276407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352566 3.7582527 2.3801666 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8347939875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\TS_anti\anti_TS_opt_win.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602801991 A.U. after 1 cycles Convg = 0.1709D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652591. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.22D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.33D-03 6.17D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.94D-05 9.96D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.26D-11 2.65D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.54D-12 5.07D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.04D-13 1.74D-07. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652927. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 7.61D-02 1.40D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 5.01D-03 2.79D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 8.41D-05 2.15D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.36D-07 1.08D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.69D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 3.02D-11 1.20D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.28D-13 8.16D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.19D-15 6.00D-09. Inverted reduced A of dimension 171 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16949 -11.16893 -11.16860 -11.16831 -11.15175 Alpha occ. eigenvalues -- -11.15085 -1.09241 -1.03915 -0.94464 -0.87856 Alpha occ. eigenvalues -- -0.77580 -0.72504 -0.66475 -0.62745 -0.61209 Alpha occ. eigenvalues -- -0.56357 -0.54065 -0.52286 -0.50448 -0.48520 Alpha occ. eigenvalues -- -0.47665 -0.31325 -0.29223 Alpha virt. eigenvalues -- 0.14586 0.17044 0.26438 0.28738 0.30574 Alpha virt. eigenvalues -- 0.31832 0.34070 0.35701 0.37647 0.38690 Alpha virt. eigenvalues -- 0.38923 0.42537 0.43031 0.48120 0.53574 Alpha virt. eigenvalues -- 0.59320 0.63315 0.84106 0.87166 0.96828 Alpha virt. eigenvalues -- 0.96901 0.98620 1.00481 1.01007 1.07037 Alpha virt. eigenvalues -- 1.08309 1.09468 1.12954 1.16189 1.18644 Alpha virt. eigenvalues -- 1.25709 1.25813 1.31763 1.32593 1.32659 Alpha virt. eigenvalues -- 1.36842 1.37297 1.37389 1.40830 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46738 1.47405 1.61214 1.78619 Alpha virt. eigenvalues -- 1.84921 1.86615 1.97388 2.11111 2.63497 Alpha virt. eigenvalues -- 2.69559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341882 0.439419 -0.105803 -0.019994 -0.032945 0.080899 2 C 0.439419 5.282197 0.439045 -0.032984 -0.086148 -0.032945 3 C -0.105803 0.439045 5.341945 0.081348 -0.032984 -0.019994 4 C -0.019994 -0.032984 0.081348 5.341945 0.439045 -0.105803 5 C -0.032945 -0.086148 -0.032984 0.439045 5.282197 0.439419 6 C 0.080899 -0.032945 -0.019994 -0.105803 0.439419 5.341882 7 H 0.392492 -0.044277 0.003246 0.000120 0.000417 -0.009451 8 H -0.043428 0.407771 -0.043429 0.000473 -0.000294 0.000472 9 H 0.000472 -0.000294 0.000473 -0.043429 0.407771 -0.043428 10 H -0.016250 -0.000077 0.000331 0.000917 -0.054293 0.395251 11 H -0.009451 0.000417 0.000120 0.003246 -0.044277 0.392492 12 H 0.395251 -0.054293 0.000917 0.000331 -0.000077 -0.016250 13 H 0.003245 -0.044254 0.392486 -0.009478 0.000417 0.000120 14 H 0.000916 -0.054329 0.395236 -0.016266 -0.000074 0.000332 15 H 0.000332 -0.000074 -0.016266 0.395236 -0.054329 0.000916 16 H 0.000120 0.000417 -0.009478 0.392486 -0.044254 0.003245 7 8 9 10 11 12 1 C 0.392492 -0.043428 0.000472 -0.016250 -0.009451 0.395251 2 C -0.044277 0.407771 -0.000294 -0.000077 0.000417 -0.054293 3 C 0.003246 -0.043429 0.000473 0.000331 0.000120 0.000917 4 C 0.000120 0.000473 -0.043429 0.000917 0.003246 0.000331 5 C 0.000417 -0.000294 0.407771 -0.054293 -0.044277 -0.000077 6 C -0.009451 0.000472 -0.043428 0.395251 0.392492 -0.016250 7 H 0.468282 -0.002367 -0.000007 0.000225 -0.000081 -0.023460 8 H -0.002367 0.469594 0.000042 -0.000006 -0.000007 0.002369 9 H -0.000007 0.000042 0.469594 0.002369 -0.002367 -0.000006 10 H 0.000225 -0.000006 0.002369 0.477310 -0.023460 -0.001570 11 H -0.000081 -0.000007 -0.002367 -0.023460 0.468282 0.000225 12 H -0.023460 0.002369 -0.000006 -0.001570 0.000225 0.477310 13 H -0.000059 -0.002367 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002371 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002371 0.001743 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003245 0.000916 0.000332 0.000120 2 C -0.044254 -0.054329 -0.000074 0.000417 3 C 0.392486 0.395236 -0.016266 -0.009478 4 C -0.009478 -0.016266 0.395236 0.392486 5 C 0.000417 -0.000074 -0.054329 -0.044254 6 C 0.000120 0.000332 0.000916 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002367 0.002371 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002371 -0.002367 10 H -0.000004 -0.000069 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001743 -0.000069 -0.000004 13 H 0.468291 -0.023461 0.000225 -0.000080 14 H -0.023461 0.477373 -0.001570 0.000225 15 H 0.000225 -0.001570 0.477373 -0.023461 16 H -0.000080 0.000225 -0.023461 0.468291 Mulliken atomic charges: 1 1 C -0.427159 2 C -0.219592 3 C -0.427193 4 C -0.427193 5 C -0.219592 6 C -0.427159 7 H 0.214952 8 H 0.208817 9 H 0.208817 10 H 0.217611 11 H 0.214952 12 H 0.217611 13 H 0.214953 14 H 0.217611 15 H 0.217611 16 H 0.214953 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005405 2 C -0.010775 3 C 0.005370 4 C 0.005370 5 C -0.010775 6 C 0.005405 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064097 2 C -0.168526 3 C 0.064295 4 C 0.064295 5 C -0.168526 6 C 0.064097 7 H 0.004989 8 H 0.022834 9 H 0.022834 10 H 0.003766 11 H 0.004989 12 H 0.003766 13 H 0.004888 14 H 0.003658 15 H 0.003658 16 H 0.004888 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072851 2 C -0.145692 3 C 0.072841 4 C 0.072841 5 C -0.145692 6 C 0.072851 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1578 Y= 0.0003 Z= 0.0000 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1395 YY= -35.7158 ZZ= -44.8216 XY= 0.0010 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7528 YY= 3.1765 ZZ= -5.9293 XY= 0.0010 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4130 YYY= 0.0026 ZZZ= 0.0000 XYY= -1.4224 XXY= 0.0026 XXZ= 0.0000 XZZ= -2.2574 YZZ= -0.0054 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1415 YYYY= -307.7404 ZZZZ= -435.2020 XXXY= 0.0043 XXXZ= 0.0000 YYYX= 0.0027 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2198 XXZZ= -76.0001 YYZZ= -116.4777 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 2.288347939875D+02 E-N=-9.960166622892D+02 KE= 2.312149039442D+02 Symmetry A' KE= 1.154370624439D+02 Symmetry A" KE= 1.157778415003D+02 Exact polarizability: 50.332 0.008 74.255 0.000 0.000 63.764 Approx polarizability: 47.590 0.012 74.184 0.000 0.000 59.535 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.5810 -8.1092 -7.0148 -3.2692 0.0011 0.0012 Low frequencies --- 0.0015 155.1897 381.9696 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -839.5810 155.1896 381.9696 Red. masses -- 8.4577 2.2260 5.3980 Frc consts -- 3.5126 0.0316 0.4640 IR Inten -- 1.5625 0.0000 0.0610 Raman Activ -- 27.0344 0.1963 42.6955 Depolar (P) -- 0.7500 0.7500 0.1873 Depolar (U) -- 0.8571 0.8571 0.3156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.40 0.16 -0.04 -0.01 0.00 0.01 0.29 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 3 6 0.03 -0.06 -0.40 -0.16 -0.04 0.01 0.00 -0.01 0.29 4 6 0.03 -0.06 0.40 0.16 0.04 0.01 0.00 -0.01 -0.29 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.03 -0.06 -0.40 -0.16 0.04 -0.01 0.00 0.01 -0.29 7 1 -0.03 0.01 0.02 0.33 0.04 0.05 0.01 0.02 0.28 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.03 0.00 0.36 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.03 0.00 -0.36 10 1 -0.03 -0.06 0.27 -0.17 0.22 -0.12 0.00 0.00 -0.08 11 1 -0.03 0.01 -0.02 -0.33 -0.04 0.05 0.01 0.02 -0.28 12 1 -0.03 -0.06 -0.27 0.17 -0.22 -0.12 0.00 0.00 0.08 13 1 0.03 0.01 -0.02 -0.33 0.04 -0.05 0.01 -0.02 0.28 14 1 0.03 -0.06 0.27 -0.17 -0.22 0.12 0.00 0.00 0.08 15 1 0.03 -0.06 -0.27 0.17 0.22 0.12 0.00 0.00 -0.08 16 1 0.03 0.01 0.02 0.33 -0.04 -0.05 0.01 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 394.9707 441.6075 459.2411 Red. masses -- 4.5450 2.1410 2.1538 Frc consts -- 0.4177 0.2460 0.2676 IR Inten -- 0.0001 12.0935 0.0039 Raman Activ -- 21.1302 18.2850 1.8142 Depolar (P) -- 0.7500 0.7500 0.1099 Depolar (U) -- 0.8571 0.8571 0.1980 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 0.21 -0.09 0.00 -0.08 -0.05 0.05 -0.07 2 6 0.00 0.14 0.00 0.01 0.00 0.15 0.12 0.00 0.14 3 6 -0.04 0.16 -0.21 -0.09 0.00 -0.08 -0.05 -0.05 -0.07 4 6 0.04 -0.16 -0.21 0.09 0.00 -0.08 -0.05 -0.05 0.07 5 6 0.00 -0.14 0.00 -0.01 0.00 0.15 0.12 0.00 -0.14 6 6 -0.04 -0.16 0.21 0.09 0.00 -0.08 -0.05 0.05 0.07 7 1 0.04 0.16 0.23 -0.09 0.00 -0.04 -0.14 -0.02 0.03 8 1 0.00 0.17 0.00 0.07 0.00 0.54 0.17 0.00 0.47 9 1 0.00 -0.17 0.00 -0.07 0.00 0.54 0.17 0.00 -0.47 10 1 -0.04 -0.17 0.22 0.09 -0.06 -0.24 -0.06 0.20 0.18 11 1 -0.04 -0.16 0.23 0.09 0.00 -0.04 -0.14 -0.02 -0.03 12 1 0.04 0.17 0.22 -0.09 0.06 -0.24 -0.06 0.20 -0.18 13 1 -0.04 0.16 -0.23 -0.09 0.00 -0.04 -0.14 0.02 0.03 14 1 -0.04 0.16 -0.22 -0.09 -0.06 -0.24 -0.06 -0.20 -0.18 15 1 0.04 -0.16 -0.22 0.09 0.06 -0.24 -0.06 -0.20 0.18 16 1 0.04 -0.16 -0.23 0.09 0.00 -0.04 -0.14 0.02 -0.03 7 8 9 A" A' A' Frequencies -- 459.8647 494.2532 858.4509 Red. masses -- 1.7185 1.8142 1.4360 Frc consts -- 0.2141 0.2611 0.6235 IR Inten -- 2.8706 0.0417 0.1271 Raman Activ -- 0.5968 8.2087 5.1236 Depolar (P) -- 0.7500 0.1963 0.7316 Depolar (U) -- 0.8571 0.3281 0.8450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.01 -0.02 0.09 0.05 0.01 -0.03 0.00 2 6 0.12 0.00 -0.03 0.08 0.00 -0.10 0.00 0.00 0.13 3 6 -0.03 -0.09 0.01 -0.02 -0.09 0.05 0.01 0.03 0.00 4 6 0.03 0.09 0.01 -0.02 -0.09 -0.05 0.01 0.03 0.00 5 6 -0.12 0.00 -0.03 0.08 0.00 0.10 0.00 0.00 -0.13 6 6 0.03 -0.09 0.01 -0.02 0.09 -0.05 0.01 -0.03 0.00 7 1 -0.28 -0.04 -0.03 -0.25 -0.03 -0.01 -0.12 -0.03 -0.38 8 1 0.10 0.00 -0.13 0.04 0.00 -0.31 -0.07 0.00 -0.23 9 1 -0.10 0.00 -0.13 0.04 0.00 0.31 -0.07 0.00 0.23 10 1 0.05 -0.36 0.09 -0.04 0.32 -0.12 0.00 0.08 -0.21 11 1 0.28 0.04 -0.03 -0.25 -0.03 0.01 -0.12 -0.03 0.38 12 1 -0.05 0.36 0.09 -0.04 0.32 0.12 0.00 0.08 0.21 13 1 -0.28 0.04 -0.03 -0.25 0.03 -0.01 -0.13 0.03 -0.38 14 1 -0.05 -0.36 0.09 -0.04 -0.32 0.12 0.00 -0.08 0.21 15 1 0.05 0.36 0.09 -0.04 -0.32 -0.12 0.00 -0.08 -0.21 16 1 0.28 -0.04 -0.03 -0.25 0.03 0.01 -0.13 0.03 0.38 10 11 12 A' A" A' Frequencies -- 865.4965 872.0578 886.0453 Red. masses -- 1.2585 1.4566 1.0885 Frc consts -- 0.5554 0.6527 0.5035 IR Inten -- 16.0998 71.2740 7.0973 Raman Activ -- 1.1640 6.2732 0.6058 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.02 -0.03 -0.03 0.04 -0.02 0.01 2 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 3 6 0.03 -0.03 0.04 0.02 0.03 -0.03 -0.04 -0.02 -0.01 4 6 0.03 -0.03 -0.04 -0.02 -0.03 -0.03 -0.04 -0.02 0.01 5 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 6 6 -0.03 -0.03 0.04 -0.02 0.03 -0.03 0.04 -0.02 -0.01 7 1 0.04 0.06 -0.29 -0.04 0.01 -0.38 -0.20 -0.07 -0.36 8 1 0.00 0.06 0.00 -0.09 0.00 -0.38 0.00 0.09 0.00 9 1 0.00 0.06 0.00 0.09 0.00 -0.38 0.00 0.09 0.00 10 1 -0.03 -0.12 0.37 -0.02 -0.02 0.12 0.02 0.18 -0.19 11 1 0.04 0.06 0.29 0.04 -0.01 -0.38 -0.20 -0.07 0.36 12 1 -0.03 -0.12 -0.37 0.02 0.02 0.12 0.02 0.18 0.19 13 1 -0.04 0.06 0.29 -0.04 -0.01 -0.38 0.20 -0.07 0.36 14 1 0.03 -0.12 0.37 0.02 -0.02 0.12 -0.02 0.18 -0.19 15 1 0.03 -0.12 -0.37 -0.02 0.02 0.12 -0.02 0.18 0.19 16 1 -0.04 0.06 -0.29 0.04 0.01 -0.38 0.20 -0.07 -0.36 13 14 15 A" A" A' Frequencies -- 981.1679 1085.1070 1106.1804 Red. masses -- 1.2285 1.0428 1.8232 Frc consts -- 0.6968 0.7234 1.3144 IR Inten -- 0.0000 0.0000 2.6465 Raman Activ -- 0.7850 3.8170 6.9628 Depolar (P) -- 0.7500 0.7500 0.0538 Depolar (U) -- 0.8571 0.8571 0.1022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 -0.01 -0.01 0.01 -0.11 0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 -0.11 3 6 0.07 0.03 0.00 -0.02 -0.01 0.01 0.01 0.11 0.04 4 6 -0.07 -0.03 0.00 0.02 0.01 0.01 0.01 0.11 -0.04 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.11 6 6 0.07 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.11 -0.04 7 1 0.19 0.11 0.27 -0.15 -0.16 0.25 -0.23 -0.20 -0.18 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.11 0.00 0.41 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.11 0.00 -0.41 10 1 0.04 0.20 -0.27 -0.01 -0.26 -0.24 -0.01 0.07 0.09 11 1 -0.19 -0.11 0.27 0.15 0.16 0.25 -0.23 -0.20 0.18 12 1 -0.04 -0.20 -0.27 0.01 0.26 -0.24 -0.01 0.07 -0.09 13 1 -0.19 0.11 -0.27 0.15 -0.16 -0.25 -0.23 0.20 -0.18 14 1 0.04 -0.20 0.27 -0.01 0.26 0.24 -0.01 -0.07 -0.09 15 1 -0.04 0.20 0.27 0.01 -0.26 0.24 -0.01 -0.07 0.09 16 1 0.19 -0.11 -0.27 -0.15 0.16 -0.25 -0.23 0.20 0.18 16 17 18 A' A" A' Frequencies -- 1119.2444 1131.4489 1160.5055 Red. masses -- 1.0768 1.9104 1.2598 Frc consts -- 0.7948 1.4409 0.9997 IR Inten -- 0.2062 26.6324 0.1517 Raman Activ -- 0.0001 0.1110 19.5243 Depolar (P) -- 0.6563 0.7500 0.3155 Depolar (U) -- 0.7925 0.8571 0.4797 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.01 0.14 0.01 0.00 -0.06 -0.03 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.02 0.00 0.03 3 6 -0.03 -0.02 0.01 -0.01 -0.14 0.01 0.00 0.06 -0.03 4 6 -0.03 -0.02 -0.01 0.01 0.14 0.01 0.00 0.06 0.03 5 6 0.00 0.00 0.00 0.03 0.00 0.03 0.02 0.00 -0.03 6 6 0.03 -0.02 0.01 0.01 -0.14 0.01 0.00 -0.06 0.03 7 1 -0.15 -0.17 0.19 0.27 0.32 -0.05 -0.10 -0.20 0.36 8 1 0.00 0.26 0.00 -0.07 0.00 -0.18 0.00 0.00 -0.13 9 1 0.00 0.26 0.00 0.07 0.00 -0.18 0.00 0.00 0.13 10 1 0.01 0.25 0.25 -0.01 0.08 -0.17 -0.01 0.03 -0.24 11 1 -0.15 -0.17 -0.19 -0.27 -0.32 -0.05 -0.10 -0.20 -0.36 12 1 0.01 0.25 -0.25 0.01 -0.08 -0.17 -0.01 0.03 0.24 13 1 0.15 -0.17 -0.19 0.27 -0.32 -0.05 -0.10 0.20 0.36 14 1 -0.01 0.25 0.25 0.01 0.08 -0.17 -0.01 -0.03 0.24 15 1 -0.01 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 16 1 0.15 -0.17 0.19 -0.27 0.32 -0.05 -0.10 0.20 -0.36 19 20 21 A" A' A" Frequencies -- 1162.5324 1188.4681 1197.7863 Red. masses -- 1.2222 1.2200 1.2364 Frc consts -- 0.9732 1.0153 1.0451 IR Inten -- 31.2595 0.0000 0.0012 Raman Activ -- 2.9631 5.4893 6.9136 Depolar (P) -- 0.7500 0.1559 0.7500 Depolar (U) -- 0.8571 0.2698 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 0.02 0.04 -0.02 0.00 0.01 -0.07 2 6 -0.04 0.00 -0.06 -0.05 0.00 -0.03 0.00 0.01 0.00 3 6 0.03 -0.02 0.03 0.02 -0.04 -0.02 0.00 0.01 0.07 4 6 -0.03 0.02 0.03 0.02 -0.04 0.02 0.00 -0.01 0.07 5 6 0.04 0.00 -0.06 -0.05 0.00 0.03 0.00 -0.01 0.00 6 6 -0.03 -0.02 0.03 0.02 0.04 0.02 0.00 -0.01 -0.07 7 1 -0.02 0.07 -0.35 0.02 0.06 -0.03 0.04 -0.05 0.33 8 1 0.05 0.00 0.46 0.03 0.00 0.44 0.00 0.02 0.00 9 1 -0.05 0.00 0.46 0.03 0.00 -0.44 0.00 -0.02 0.00 10 1 -0.03 -0.02 0.09 0.03 0.02 -0.38 0.00 0.02 0.37 11 1 0.02 -0.07 -0.35 0.02 0.06 0.03 -0.04 0.05 0.33 12 1 0.03 0.02 0.09 0.03 0.02 0.38 0.00 -0.02 0.37 13 1 -0.02 -0.07 -0.35 0.02 -0.06 -0.03 -0.04 -0.05 -0.33 14 1 0.03 -0.02 0.09 0.03 -0.02 0.38 0.00 -0.02 -0.36 15 1 -0.03 0.02 0.09 0.03 -0.02 -0.38 0.00 0.02 -0.36 16 1 0.02 0.07 -0.35 0.02 -0.06 0.03 0.04 0.05 -0.33 22 23 24 A" A' A" Frequencies -- 1218.2689 1396.7885 1403.2778 Red. masses -- 1.2703 1.4480 2.0933 Frc consts -- 1.1108 1.6645 2.4286 IR Inten -- 20.4756 3.4955 2.1225 Raman Activ -- 3.2496 7.0392 2.5783 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.05 -0.05 -0.02 0.09 0.02 -0.03 2 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 0.04 3 6 0.00 0.03 0.07 0.05 -0.05 0.02 0.09 -0.02 -0.03 4 6 0.00 -0.03 0.07 0.05 -0.05 -0.02 -0.09 0.02 -0.03 5 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 0.04 6 6 0.00 0.03 0.07 -0.05 -0.05 0.02 -0.09 -0.02 -0.03 7 1 -0.10 -0.05 -0.13 -0.06 -0.08 0.11 -0.04 -0.07 0.15 8 1 -0.02 0.00 -0.15 0.00 0.50 0.00 -0.18 0.00 0.04 9 1 0.02 0.00 -0.15 0.00 0.50 0.00 0.18 0.00 0.04 10 1 0.01 -0.06 -0.45 -0.05 -0.20 -0.23 -0.07 -0.41 -0.06 11 1 0.10 0.05 -0.13 -0.06 -0.08 -0.11 0.04 0.07 0.15 12 1 -0.01 0.06 -0.45 -0.05 -0.20 0.23 0.07 0.41 -0.06 13 1 -0.10 0.05 -0.13 0.06 -0.08 -0.11 -0.04 0.07 0.15 14 1 -0.01 -0.06 -0.45 0.05 -0.20 -0.23 0.07 -0.41 -0.06 15 1 0.01 0.06 -0.45 0.05 -0.20 0.23 -0.07 0.41 -0.06 16 1 0.10 -0.05 -0.13 0.06 -0.08 0.11 0.04 -0.07 0.15 25 26 27 A' A" A' Frequencies -- 1417.7905 1423.8783 1583.1971 Red. masses -- 1.8769 1.3454 1.3345 Frc consts -- 2.2229 1.6071 1.9708 IR Inten -- 0.1071 0.0000 10.4511 Raman Activ -- 9.9605 8.9694 0.0203 Depolar (P) -- 0.0505 0.7500 0.7486 Depolar (U) -- 0.0961 0.8571 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.01 -0.06 -0.04 0.02 0.03 -0.01 -0.02 2 6 -0.15 0.00 0.03 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.08 -0.01 -0.01 0.06 -0.04 -0.02 -0.03 -0.01 0.02 4 6 0.08 -0.01 0.01 -0.06 0.04 -0.02 -0.03 -0.01 -0.02 5 6 -0.15 0.00 -0.03 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.08 0.01 0.01 0.06 0.04 0.02 0.03 -0.01 0.02 7 1 -0.06 -0.08 0.10 -0.06 -0.05 -0.01 -0.24 -0.19 0.08 8 1 -0.17 0.00 0.02 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.17 0.00 -0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.06 0.39 0.20 0.05 0.19 0.02 0.03 -0.15 0.01 11 1 -0.06 -0.08 -0.10 0.06 0.05 -0.01 -0.24 -0.19 -0.08 12 1 0.06 0.39 -0.20 -0.05 -0.19 0.02 0.03 -0.15 -0.01 13 1 -0.06 0.08 0.10 0.06 -0.05 0.01 0.24 -0.19 -0.08 14 1 0.06 -0.39 -0.20 0.05 -0.19 -0.02 -0.03 -0.15 0.01 15 1 0.06 -0.39 0.20 -0.05 0.19 -0.02 -0.03 -0.15 -0.01 16 1 -0.06 0.08 -0.10 -0.06 0.05 0.01 0.24 -0.19 0.08 28 29 30 A" A" A' Frequencies -- 1599.8234 1671.5219 1687.2126 Red. masses -- 1.1976 1.2698 1.2582 Frc consts -- 1.8060 2.0902 2.1103 IR Inten -- 0.0000 0.5695 7.7993 Raman Activ -- 9.3618 3.5271 11.5216 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.04 0.06 -0.01 -0.03 -0.04 0.01 2 6 0.00 0.08 0.00 -0.03 0.00 0.02 0.02 -0.03 -0.02 3 6 -0.03 0.01 0.00 0.04 -0.06 -0.01 -0.04 0.08 0.00 4 6 0.03 -0.01 0.00 -0.04 0.06 -0.01 -0.04 0.08 0.00 5 6 0.00 -0.08 0.00 0.03 0.00 0.02 0.02 -0.03 0.02 6 6 -0.03 -0.01 0.00 -0.04 -0.06 -0.01 -0.03 -0.04 -0.01 7 1 -0.30 -0.19 0.03 -0.33 -0.16 0.03 0.25 0.13 -0.03 8 1 0.00 -0.29 0.00 -0.04 0.00 0.00 0.03 0.06 0.00 9 1 0.00 0.29 0.00 0.04 0.00 0.00 0.03 0.06 0.00 10 1 -0.04 0.26 -0.05 -0.06 0.32 -0.04 -0.05 0.22 -0.04 11 1 0.30 0.19 0.03 0.33 0.16 0.03 0.25 0.13 0.03 12 1 0.04 -0.26 -0.05 0.06 -0.32 -0.04 -0.05 0.22 0.04 13 1 0.30 -0.19 -0.03 -0.33 0.16 0.03 0.39 -0.17 0.00 14 1 -0.04 -0.26 0.05 0.06 0.32 -0.04 -0.07 -0.40 0.09 15 1 0.04 0.26 0.05 -0.06 -0.32 -0.04 -0.07 -0.40 -0.09 16 1 -0.30 0.19 -0.03 0.33 -0.16 0.03 0.39 -0.17 0.00 31 32 33 A' A" A" Frequencies -- 1687.3160 1748.2015 3301.8998 Red. masses -- 1.4845 2.8648 1.0714 Frc consts -- 2.4902 5.1585 6.8823 IR Inten -- 0.7174 0.0000 0.5099 Raman Activ -- 22.3930 22.7020 20.9704 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.01 0.03 0.12 -0.02 0.01 0.02 0.00 2 6 -0.01 -0.10 0.01 0.00 -0.23 0.00 0.05 0.00 -0.01 3 6 -0.01 0.05 -0.02 -0.03 0.12 0.02 0.00 -0.02 0.00 4 6 -0.01 0.05 0.02 0.03 -0.12 0.02 0.00 0.02 0.00 5 6 -0.01 -0.10 -0.01 0.00 0.23 0.00 -0.05 0.00 -0.01 6 6 0.03 0.09 -0.01 -0.03 -0.12 -0.02 -0.01 -0.02 0.00 7 1 -0.36 -0.12 -0.05 -0.20 0.00 -0.01 0.13 -0.22 -0.05 8 1 -0.01 0.23 0.00 0.00 0.38 0.00 -0.54 0.00 0.09 9 1 -0.01 0.23 0.00 0.00 -0.38 0.00 0.54 0.00 0.09 10 1 0.07 -0.42 0.11 -0.08 0.30 -0.01 0.20 0.01 0.00 11 1 -0.36 -0.12 0.05 0.20 0.00 -0.01 -0.13 0.22 -0.05 12 1 0.07 -0.42 -0.11 0.08 -0.30 -0.01 -0.20 -0.01 0.00 13 1 0.16 -0.02 0.06 0.20 0.00 0.01 0.12 0.20 -0.04 14 1 -0.03 -0.22 0.07 -0.08 -0.30 0.01 -0.17 0.01 0.00 15 1 -0.03 -0.22 -0.07 0.08 0.30 0.01 0.17 -0.01 0.00 16 1 0.16 -0.02 -0.06 -0.20 0.00 0.01 -0.12 -0.20 -0.04 34 35 36 A" A' A" Frequencies -- 3302.8249 3307.1269 3308.8138 Red. masses -- 1.0590 1.0817 1.0749 Frc consts -- 6.8067 6.9707 6.9339 IR Inten -- 0.0034 27.4493 30.9490 Raman Activ -- 26.6726 78.0352 1.9511 Depolar (P) -- 0.7500 0.6946 0.7500 Depolar (U) -- 0.8571 0.8198 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.04 0.00 0.01 3 6 -0.02 0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 4 6 0.02 -0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.01 0.04 0.00 0.01 6 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 7 1 0.15 -0.25 -0.05 -0.09 0.15 0.03 0.10 -0.17 -0.03 8 1 0.02 0.00 0.00 0.64 0.00 -0.11 0.40 0.00 -0.07 9 1 -0.02 0.00 0.00 0.64 0.00 0.11 -0.40 0.00 -0.07 10 1 0.39 0.02 0.00 0.06 0.00 0.00 0.35 0.02 0.00 11 1 -0.15 0.25 -0.05 -0.09 0.15 -0.03 -0.10 0.17 -0.03 12 1 -0.39 -0.02 0.00 0.06 0.00 0.00 -0.35 -0.02 0.00 13 1 -0.16 -0.27 0.06 -0.09 -0.15 0.03 0.10 0.17 -0.03 14 1 0.40 -0.02 0.00 0.06 0.00 0.00 -0.36 0.02 0.00 15 1 -0.40 0.02 0.00 0.06 0.00 0.00 0.36 -0.02 0.00 16 1 0.16 0.27 0.06 -0.09 -0.15 -0.03 -0.10 -0.17 -0.03 37 38 39 A' A' A" Frequencies -- 3317.4974 3324.5919 3379.9613 Red. masses -- 1.0557 1.0642 1.1150 Frc consts -- 6.8456 6.9305 7.5050 IR Inten -- 30.7290 1.2278 0.0003 Raman Activ -- 0.2519 360.7774 23.7041 Depolar (P) -- 0.6935 0.0785 0.7500 Depolar (U) -- 0.8190 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 -0.04 -0.03 0.01 4 6 -0.02 0.03 0.01 -0.02 0.03 0.00 0.04 0.03 0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 7 1 0.17 -0.29 -0.06 -0.15 0.26 0.05 -0.19 0.34 0.07 8 1 0.00 0.00 0.00 -0.22 0.00 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.22 0.00 -0.04 0.00 0.00 0.00 10 1 -0.37 -0.02 0.00 0.36 0.02 0.00 0.31 0.03 0.00 11 1 0.17 -0.29 0.06 -0.15 0.26 -0.05 0.19 -0.34 0.07 12 1 -0.37 -0.02 0.00 0.36 0.02 0.00 -0.31 -0.03 0.00 13 1 -0.17 -0.29 0.06 -0.15 -0.26 0.05 0.19 0.33 -0.07 14 1 0.36 -0.02 0.00 0.36 -0.02 0.00 0.30 -0.02 0.00 15 1 0.36 -0.02 0.00 0.36 -0.02 0.00 -0.30 0.02 0.00 16 1 -0.17 -0.29 -0.06 -0.15 -0.26 -0.05 -0.19 -0.33 -0.07 40 41 42 A" A' A' Frequencies -- 3384.0413 3396.9409 3403.7434 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5217 7.5736 7.6035 IR Inten -- 1.6000 12.6784 39.9251 Raman Activ -- 35.9230 92.1129 98.2126 Depolar (P) -- 0.7500 0.7500 0.5999 Depolar (U) -- 0.8571 0.8571 0.7499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.04 0.02 0.01 0.04 -0.02 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 0.01 0.04 0.02 -0.01 0.04 0.02 0.00 4 6 0.04 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 0.01 -0.04 0.02 -0.01 0.04 -0.02 0.00 7 1 0.18 -0.32 -0.07 0.17 -0.32 -0.07 -0.17 0.30 0.06 8 1 0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 0.02 9 1 -0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 -0.02 10 1 -0.29 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.18 0.32 -0.07 0.17 -0.32 0.07 -0.17 0.30 -0.06 12 1 0.29 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 13 1 0.19 0.33 -0.07 -0.17 -0.31 0.07 -0.17 -0.30 0.06 14 1 0.30 -0.03 0.00 -0.33 0.03 0.00 -0.34 0.03 0.00 15 1 -0.30 0.03 0.00 -0.33 0.03 0.00 -0.34 0.03 0.00 16 1 -0.19 -0.33 -0.07 -0.17 -0.31 -0.07 -0.17 -0.30 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.93586 480.20752 758.24155 X 0.00000 -0.00001 1.00000 Y 0.00000 1.00000 0.00001 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18037 0.11423 Rotational constants (GHZ): 4.53526 3.75825 2.38017 1 imaginary frequencies ignored. Zero-point vibrational energy 398753.1 (Joules/Mol) 95.30427 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.28 549.57 568.27 635.37 660.74 (Kelvin) 661.64 711.12 1235.12 1245.25 1254.70 1274.82 1411.68 1561.23 1591.54 1610.34 1627.90 1669.71 1672.62 1709.94 1723.35 1752.82 2009.66 2019.00 2039.88 2048.64 2277.86 2301.79 2404.94 2427.52 2427.67 2515.27 4750.69 4752.02 4758.21 4760.64 4773.13 4783.34 4863.00 4868.87 4887.43 4897.22 Zero-point correction= 0.151877 (Hartree/Particle) Thermal correction to Energy= 0.157507 Thermal correction to Enthalpy= 0.158451 Thermal correction to Gibbs Free Energy= 0.123031 Sum of electronic and zero-point Energies= -231.450925 Sum of electronic and thermal Energies= -231.445295 Sum of electronic and thermal Enthalpies= -231.444351 Sum of electronic and thermal Free Energies= -231.479771 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.837 21.561 74.547 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.059 15.599 8.944 Vibration 1 0.620 1.897 2.608 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.481 0.981 Vibration 4 0.801 1.379 0.822 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.256933D-56 -56.590179 -130.303704 Total V=0 0.185461D+14 13.268252 30.551278 Vib (Bot) 0.645137D-69 -69.190348 -159.316664 Vib (Bot) 1 0.130460D+01 0.115478 0.265897 Vib (Bot) 2 0.472698D+00 -0.325416 -0.749299 Vib (Bot) 3 0.452920D+00 -0.343979 -0.792040 Vib (Bot) 4 0.390957D+00 -0.407870 -0.939157 Vib (Bot) 5 0.370600D+00 -0.431095 -0.992632 Vib (Bot) 6 0.369907D+00 -0.431908 -0.994504 Vib (Bot) 7 0.334220D+00 -0.475967 -1.095955 Vib (V=0) 0.465675D+01 0.668083 1.538318 Vib (V=0) 1 0.189713D+01 0.278098 0.640344 Vib (V=0) 2 0.118807D+01 0.074843 0.172332 Vib (V=0) 3 0.117464D+01 0.069904 0.160960 Vib (V=0) 4 0.113470D+01 0.054882 0.126371 Vib (V=0) 5 0.112237D+01 0.050136 0.115443 Vib (V=0) 6 0.112196D+01 0.049976 0.115075 Vib (V=0) 7 0.110142D+01 0.041952 0.096598 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136261D+06 5.134371 11.822327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043723 0.000046754 -0.000059031 2 6 -0.000210165 0.000139393 0.000163752 3 6 0.000166003 -0.000156628 -0.000071775 4 6 -0.000129610 -0.000059320 0.000192155 5 6 0.000212038 0.000000415 -0.000213199 6 6 -0.000041334 0.000074753 0.000016909 7 1 0.000007939 0.000025800 0.000025728 8 1 0.000049975 -0.000007515 -0.000020756 9 1 -0.000024526 0.000017009 0.000045759 10 1 -0.000001388 -0.000025542 -0.000059843 11 1 0.000032630 0.000017672 0.000003683 12 1 -0.000064835 -0.000004657 -0.000003196 13 1 -0.000013467 -0.000022039 0.000016789 14 1 -0.000044468 0.000000385 0.000006786 15 1 0.000008698 -0.000017116 -0.000040682 16 1 0.000008787 -0.000029364 -0.000003079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213199 RMS 0.000083372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000175444 RMS 0.000036991 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07798 0.00295 0.00919 0.01562 0.01653 Eigenvalues --- 0.01701 0.03077 0.03119 0.03763 0.03992 Eigenvalues --- 0.04919 0.04990 0.05481 0.05885 0.06441 Eigenvalues --- 0.06456 0.06617 0.06642 0.06914 0.07530 Eigenvalues --- 0.08518 0.08734 0.10147 0.13071 0.13202 Eigenvalues --- 0.14255 0.16296 0.22099 0.38598 0.38607 Eigenvalues --- 0.38958 0.39086 0.39272 0.39611 0.39773 Eigenvalues --- 0.39809 0.39886 0.40184 0.40270 0.48066 Eigenvalues --- 0.48550 0.57838 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 -0.55542 0.55508 0.14986 0.14986 -0.14976 R13 D34 D21 D6 D41 1 -0.14976 -0.11748 0.11748 0.11745 -0.11745 Angle between quadratic step and forces= 65.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026692 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 1.21D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61008 0.00007 0.00000 0.00047 0.00047 2.61055 R2 4.04609 0.00011 0.00000 -0.00210 -0.00210 4.04398 R3 2.02939 0.00001 0.00000 0.00005 0.00005 2.02944 R4 2.03008 -0.00005 0.00000 -0.00005 -0.00005 2.03003 R5 2.61026 0.00018 0.00000 0.00029 0.00029 2.61055 R6 2.03409 -0.00003 0.00000 -0.00005 -0.00005 2.03404 R7 4.04502 -0.00002 0.00000 -0.00103 -0.00103 4.04398 R8 2.02936 0.00002 0.00000 0.00008 0.00008 2.02944 R9 2.03007 -0.00002 0.00000 -0.00003 -0.00003 2.03003 R10 2.61026 0.00018 0.00000 0.00029 0.00029 2.61055 R11 2.03007 -0.00002 0.00000 -0.00003 -0.00003 2.03003 R12 2.02936 0.00002 0.00000 0.00008 0.00008 2.02944 R13 2.61008 0.00007 0.00000 0.00047 0.00047 2.61055 R14 2.03409 -0.00003 0.00000 -0.00005 -0.00005 2.03404 R15 2.03008 -0.00005 0.00000 -0.00005 -0.00005 2.03003 R16 2.02939 0.00001 0.00000 0.00005 0.00005 2.02944 A1 1.80371 0.00001 0.00000 0.00071 0.00071 1.80442 A2 2.08811 0.00002 0.00000 -0.00001 -0.00001 2.08810 A3 2.07498 -0.00003 0.00000 -0.00059 -0.00060 2.07439 A4 1.76367 0.00001 0.00000 0.00039 0.00039 1.76406 A5 1.59434 0.00002 0.00000 0.00078 0.00078 1.59513 A6 2.00203 -0.00001 0.00000 -0.00037 -0.00037 2.00165 A7 2.12409 -0.00002 0.00000 -0.00030 -0.00030 2.12379 A8 2.05008 0.00000 0.00000 -0.00018 -0.00018 2.04989 A9 2.05005 0.00001 0.00000 -0.00015 -0.00015 2.04989 A10 1.80390 0.00003 0.00000 0.00051 0.00051 1.80442 A11 2.08818 0.00000 0.00000 -0.00008 -0.00008 2.08810 A12 2.07453 -0.00001 0.00000 -0.00014 -0.00014 2.07439 A13 1.76395 0.00000 0.00000 0.00011 0.00011 1.76406 A14 1.59482 0.00001 0.00000 0.00030 0.00030 1.59512 A15 2.00191 -0.00001 0.00000 -0.00026 -0.00026 2.00165 A16 1.80390 0.00003 0.00000 0.00051 0.00051 1.80442 A17 1.59482 0.00001 0.00000 0.00030 0.00030 1.59512 A18 1.76395 0.00000 0.00000 0.00011 0.00011 1.76406 A19 2.07453 -0.00001 0.00000 -0.00014 -0.00014 2.07439 A20 2.08818 0.00000 0.00000 -0.00008 -0.00008 2.08810 A21 2.00191 -0.00001 0.00000 -0.00026 -0.00026 2.00165 A22 2.12409 -0.00002 0.00000 -0.00030 -0.00030 2.12379 A23 2.05005 0.00001 0.00000 -0.00015 -0.00015 2.04989 A24 2.05008 0.00000 0.00000 -0.00018 -0.00018 2.04989 A25 1.80371 0.00001 0.00000 0.00071 0.00071 1.80442 A26 1.59434 0.00002 0.00000 0.00078 0.00078 1.59513 A27 1.76367 0.00001 0.00000 0.00039 0.00039 1.76406 A28 2.07498 -0.00003 0.00000 -0.00059 -0.00060 2.07439 A29 2.08811 0.00002 0.00000 -0.00001 -0.00001 2.08810 A30 2.00203 -0.00001 0.00000 -0.00037 -0.00037 2.00165 D1 1.13122 -0.00003 0.00000 -0.00107 -0.00107 1.13015 D2 -1.63888 0.00001 0.00000 0.00088 0.00088 -1.63801 D3 3.07203 -0.00001 0.00000 -0.00008 -0.00008 3.07194 D4 0.30193 0.00004 0.00000 0.00186 0.00186 0.30379 D5 -0.59877 -0.00005 0.00000 -0.00222 -0.00222 -0.60100 D6 2.91431 -0.00001 0.00000 -0.00028 -0.00028 2.91403 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09697 0.00003 0.00000 0.00028 0.00028 -2.09669 D9 2.17026 0.00003 0.00000 0.00044 0.00044 2.17070 D10 -2.17026 -0.00003 0.00000 -0.00044 -0.00044 -2.17070 D11 2.01596 0.00000 0.00000 -0.00016 -0.00016 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09697 -0.00003 0.00000 -0.00028 -0.00028 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01596 0.00000 0.00000 0.00016 0.00016 -2.01580 D16 -1.13131 0.00003 0.00000 0.00117 0.00117 -1.13015 D17 -3.07265 0.00001 0.00000 0.00071 0.00071 -3.07194 D18 0.59921 0.00005 0.00000 0.00178 0.00178 0.60100 D19 1.63879 -0.00002 0.00000 -0.00078 -0.00078 1.63801 D20 -0.30255 -0.00003 0.00000 -0.00124 -0.00124 -0.30379 D21 -2.91387 0.00000 0.00000 -0.00017 -0.00017 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09666 0.00000 0.00000 0.00003 0.00003 2.09669 D24 -2.17054 -0.00001 0.00000 -0.00016 -0.00016 -2.17070 D25 2.17054 0.00001 0.00000 0.00016 0.00016 2.17070 D26 -2.01598 0.00001 0.00000 0.00018 0.00018 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09666 0.00000 0.00000 -0.00003 -0.00003 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01598 -0.00001 0.00000 -0.00018 -0.00018 2.01580 D31 1.13131 -0.00003 0.00000 -0.00117 -0.00117 1.13015 D32 -1.63879 0.00002 0.00000 0.00078 0.00078 -1.63801 D33 -0.59921 -0.00005 0.00000 -0.00178 -0.00178 -0.60100 D34 2.91387 0.00000 0.00000 0.00017 0.00017 2.91404 D35 3.07265 -0.00001 0.00000 -0.00071 -0.00071 3.07194 D36 0.30255 0.00003 0.00000 0.00124 0.00124 0.30379 D37 -1.13122 0.00003 0.00000 0.00107 0.00107 -1.13015 D38 0.59877 0.00005 0.00000 0.00222 0.00222 0.60100 D39 -3.07203 0.00001 0.00000 0.00008 0.00008 -3.07194 D40 1.63888 -0.00001 0.00000 -0.00088 -0.00088 1.63801 D41 -2.91431 0.00001 0.00000 0.00028 0.00028 -2.91403 D42 -0.30193 -0.00004 0.00000 -0.00186 -0.00186 -0.30379 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000882 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-4.999422D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3812 -DE/DX = 0.0001 ! ! R2 R(1,6) 2.1411 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3813 -DE/DX = 0.0002 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1405 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3813 -DE/DX = 0.0002 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3812 -DE/DX = 0.0001 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3449 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.64 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8876 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0506 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3492 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7076 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.7011 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4608 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4591 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.356 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6441 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8616 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.067 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3767 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.701 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.356 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3767 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.067 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8616 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6441 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.701 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.7011 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4591 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4608 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3449 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3492 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0506 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8876 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.64 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7076 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.8139 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.901 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0142 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.2993 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.3073 -DE/DX = -0.0001 ! ! D6 D(12,1,2,8) 166.9779 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1473 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3469 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3469 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5058 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1473 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5058 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.8195 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0501 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3324 -DE/DX = 0.0001 ! ! D19 D(8,2,3,4) 93.8957 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3349 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9524 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1299 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3628 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3628 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5072 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1299 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5072 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.8195 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8957 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3324 -DE/DX = -0.0001 ! ! D34 D(15,4,5,9) 166.9524 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0501 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3349 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.8139 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3073 -DE/DX = 0.0001 ! ! D39 D(4,5,6,11) -176.0142 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.901 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9779 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.2993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-276|Freq|RHF|3-21G|C6H10|AJG110|05-Mar-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||anti_TS_opt_win ||0,1|C,-0.1739878366,2.6581435065,0.4537449032|C,-1.0324857938,1.5784 669418,0.3831446392|C,-0.6457480038,0.3158896244,0.7884781891|C,0.9049 210746,-0.1945490021,-0.5959888096|C,0.9804863095,0.9158505719,-1.4140 753383|C,1.3770912656,2.1475699112,-0.9310881726|H,-0.4867009246,3.611 2852113,0.0703302628|H,-1.8630196858,1.6484080615,-0.2979938297|H,0.40 75495192,0.900997642,-2.3252014244|H,2.1182263203,2.1863177083,-0.1543 762474|H,1.3626145117,3.0025402221,-1.5807739137|H,0.5304981355,2.7089 551977,1.2631778301|H,-1.317423059,-0.5121410353,0.6601730078|H,0.0291 708643,0.221940418,1.6189623479|H,1.6172349215,-0.3008076316,0.2011083 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 14:26:56 2013.